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(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanoic acid
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ChemBase ID:
109315
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Molecular Formular:
C6H12N2O4
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Molecular Mass:
176.17048
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Monoisotopic Mass:
176.07970687
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SMILES and InChIs
SMILES:
C[C@@H](O)[C@H](NC(=O)CN)C(=O)O
Canonical SMILES:
NCC(=O)N[C@H](C(=O)O)[C@H](O)C
InChI:
InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/m1/s1
InChIKey:
OLIFSFOFKGKIRH-WUJLRWPWSA-N
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Cite this record
CBID:109315 http://www.chembase.cn/molecule-109315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanoic acid
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IUPAC Traditional name
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(2S,3R)-2-(2-aminoacetamido)-3-hydroxybutanoic acid
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.472428
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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-4.579513
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LogD (pH = 7.4)
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-4.6437
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Log P
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-4.5792413
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Molar Refractivity
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39.2633 cm3
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Polarizability
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15.829292 Å3
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Polar Surface Area
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112.65 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent