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ChemSpider ID: |
4588478
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Empirical Formula: |
C6H12N2O3
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Molecular Weight: |
160.1711
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Nominal Mass: |
160
Da
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Average Mass: |
160.1711
Da
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Monoisotopic Mass: |
160.084792
Da
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Systematic Name: |
L-alanyl-L-alanine
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SMILES: |
O=C(N[C@H](C(=O)O)C)[C@@H](N)C
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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
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InChIKey: |
DEFJQIDDEAULHB-IMJSIDKUBC
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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
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Std. InChIKey: |
DEFJQIDDEAULHB-IMJSIDKUSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
217-751-7
[EINECS/ELINCS]
220-687-2
[EINECS/ELINCS]
Alanine, N-DL-alanyl-, DL-
Alanine, N-L-alanyl-, L-
DL-Alanine, N-DL-alanyl-
DL-Alanyl-DL-alanine
dl-Alanyl-l-alanine
L-alanine, L-alanyl-
L-Alanine, N-L-alanyl-
L-Alanyl-L-alanin
More...
L-Alanyl-L-alanine
(2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic acid
(S)-2-((S)-2-Amino-propionylamino)-propionic acid
1948-31-8
[RN]
2392-61-2
[RN]
2867-20-1
[RN]
923-16-0
[RN]
Ala-Ala
N-DL-alanyl-DL-alanine
N-L-alanyl-L-alanine
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
05250_FLUKA
A9502_SIGMA
bmse000403
ZINC01575493
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
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.16 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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