methyl (2S)-2-amino-3-hydroxybutanoate

• ChemBase ID: 104710
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: COC(=O)[C@@H](N)C(C)O
• Canonical SMILES: COC(=O)[C@H](C(O)C)N
• InChI: InChI=1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/t3?,4-/m0/s1
• InChIKey: TVHCXXXXQNWQLP-BKLSDQPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-hydroxybutanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-hydroxybutanoate
• Synonyms: L-THREONINE METHYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 39994-75-7
• EC Number: 254-738-5
• PubChem SID: 162091917
• PubChem CID: 11116109

CALCULATED PROPERTIES

• Acid pKa: 14.668839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4646757
• LogD (pH = 7.4): -1.1809732
• Log P: -1.0631522
• Molar Refractivity: 31.2289 cm^3
• Polarizability: 12.918445 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156907

Hydrochloride