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Inherent Properties, Identifiers and References
ChemSpider ID: 4588478
Empirical Formula: C6H12N2O3
Molecular Weight: 160.1711
Nominal Mass: 160 Da
Average Mass: 160.1711 Da
Monoisotopic Mass: 160.084792 Da
Systematic Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
SMILES: O=C(N[C@H](C(=O)O)C)[C@@H](N)C
InChI: InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9​)(H,10,11)/t3-,4-/m0/s1
InChIKey: DEFJQIDDEAULHB-IMJSIDKUBC
Std. InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,​9)(H,10,11)/t3-,4-/m0/s1
Std. InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
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Names and Synonyms

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

1948-31-8 [RN]

217-751-7 [EINECS/ELINCS]

220-687-2 [EINECS/ELINCS]

2867-20-1 [RN]

Alanine, ​N-DL-alan​yl-, DL-

Alanine, ​N-L-alany​l-, L-

DL-Alanin​e, N-DL-a​lanyl-

DL-Alanyl​-DL-alani​ne

dl-Alanyl​-l-alanine

L-Alanine​, N-L-ala​nyl-

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Database ID(s)

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

(Details...) Predicted Properties
LogP: ACD/LogP: -1.16
XLogP: -3.10
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -3.66 ACD/LogD (pH 7.4): -3.73
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: 4
#Freely Rotating Bonds: 4 Polar Surface Area: 49.85 Å2
Index of Refraction: 1.492 Molar Refractivity: 38.48 cm3
Molar Volume: 132.5 cm3 Polarizability: 15.25 10-24cm3
Surface Tension: 48.2 dyne/cm Density: 1.208 g/cm3
Flash Point: 197.3 °C Enthalpy of Vaporization: 71.75 kJ/mol
Boiling Point: 402.6 °C at 760 mmHg Vapour Pressure: 1.31E-07 mmHg at 25°C
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  3.974e+004
       log Kow used: -1.26 (estimated)
       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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1800  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2509  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.3721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2147 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.613E+010  hours   (2.339E+009 days)
    Half-Life from Model Lake : 6.124E+011  hours   (2.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.46e-007       5.44         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




        
Descriptors: 0, 0, 3, 2, 0, 0, 0, 5, 0, 0, 0, 0, 6, 0, 2, 0, 0, 4, 2, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesNA, neuraminidase1a4g0.16
MetalloenzymesACE, angiotensin-converting enzyme1o860.05
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Serine ProteasesThrombin1ba80.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesALR2, aldose reductase1ah30.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
KinasesHSP90, human heat shock protein 901uy60.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Serine ProteasesFXa, factor Xa1f0r0.00
MetalloenzymesADA, adenosine deaminase1stw0.00