|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
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: |
N-acetyl-L-tyrosine
|
|
SMILES: |
O=C(O)[C@@H](NC(=O)C)Cc1ccc(O)cc1
Copy
|
|
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
Copy
|
|
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
Copy
|
|
Std. InChIKey: |
CAHKINHBCWCHCF-JTQLQIEISA-N
|
Edit
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...
(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoate
N-Acetyl-4-hydroxyphenylalanine
n-acetyl-tyrosine
(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionic acid
13290-00-1
[RN]
208-671-3
[EINECS/ELINCS]
29593-19-9
[RN]
537-55-3
[RN]
AC-TYR-OH
L-N-Acetyltyrosine
N-acetyltyrosine
N-Acetyltyrosine (VAN)
N-Aceyl-L-tyrosine
TL8003526
tyrosine, N-acetyl-
Tyrosine, N-acetyl-, L- (8CI)
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
A2513_SIGMA
MFCD00037190
NSC 10853
T4446_SIAL
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
User Data
- experimental physchem properties
- miscellaneous
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 |
|
|