(3S)-2-amino-3-(phosphonooxy)butanoic acid

• ChemBase ID: 104518
• Molecular Formular: C4H10NO6P
• Molecular Mass: 199.099061
• Monoisotopic Mass: 199.02457368
• SMILES: C[C@H](OP(=O)(O)O)C(N)C(=O)O
• Canonical SMILES: OC(=O)C([C@@H](OP(=O)(O)O)C)N
• InChI: InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3?/m0/s1
• InChIKey: USRGIUJOYOXOQJ-SCQFTWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-amino-3-(phosphonooxy)butanoic acid
• IUPAC Traditional name: (3S)-2-amino-3-(phosphonooxy)butanoic acid
• Synonyms: D-2-Amino-3-hydroxybutanoic acid 3-phosphate; O-PHOSPHO-L-THREONINE

Database IDs

• CAS Number: 1114-81-4
• EC Number: 214-217-5
• PubChem SID: 162091649
• PubChem CID: 71299703

CALCULATED PROPERTIES

• Acid pKa: 1.2107285
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.609686
• LogD (pH = 7.4): -6.9265065
• Log P: -2.7024999
• Molar Refractivity: 37.3327 cm^3
• Polarizability: 15.472433 Å^3
• Polar Surface Area: 130.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156242

Free Acid