InChI=1/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	61606
Empirical Formula:	C₁₁H₁₃NO₄
Molecular Weight:	223.2252
Nominal Mass:	223 Da
Average Mass:	223.2252 Da
Monoisotopic Mass:	223.084458 Da

Systematic Name:

(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

SMILES:

O=C(O)[C@@H](NC(=O)C)Cc1ccc(O)cc1

InChI:

InChI=1/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

InChIKey:

CAHKINHBCWCHCF-JTQLQIEIBT

Std. InChI:

InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

Std. InChIKey:

CAHKINHBCWCHCF-JTQLQIEISA-N

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User Data

experimental physchem properties

Melting Point: 152-154

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 149 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Optical Rotation: +58 (c=5 in ethanol)

No description available

miscellaneous

Appearance: solid

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(Acetylamino)-3-(4-hydroxyphenyl)propansäure

(2S)-2-Acetamido-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acid

acide (2S)-2-(acétylamino)-3-(4-hydroxyphényl)propanoïque

L-N-acetyl-Tyrosine

L-tyrosine, N-acetyl-

N-Acetyl-L-tyrosin

N-Acetyl-L-tyrosine

Tyrosine, N-acetyl-, L-

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	0.04	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.17	ACD/LogD (pH 7.4):	-3.56
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	5	Polar Surface Area:	55.84 Å²
Index of Refraction:	1.577	Molar Refractivity:	56.73 cm³
Molar Volume:	171.1 cm³	Polarizability:	22.48 10^-24cm³
Surface Tension:	57 dyne/cm	Density:	1.304 g/cm³
Flash Point:	275.1 °C	Enthalpy of Vaporization:	84.92 kJ/mol
Boiling Point:	531.3 °C at 760 mmHg	Vapour Pressure:	4.07E-12 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.62
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Huang,CH et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9383
       log Kow used: 1.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -14.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9978  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3470
   Biowin6 (MITI Non-Linear Model):   0.2434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 16.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  3.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3516 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.67
      Log Koc:  1.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+013  hours   (8.977E+011 days)
    Half-Life from Model Lake :  2.35E+014  hours   (9.794E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7e-009          4.64         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 0, 0, 0, 5, 0, 0, 1, 2, 5, 4, 1, 0, 6, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	NA, neuraminidase	1a4g	0.28
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.22
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	Trypsin	1bju	0.00