(2S)-2-formamidopropanoic acid

• ChemBase ID: 103274
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C[C@H](NC=O)C(=O)O
• Canonical SMILES: O=CN[C@H](C(=O)O)C
• InChI: InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m0/s1
• InChIKey: SRBATDDRZARFDZ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-formamidopropanoic acid
• IUPAC Traditional name: (2S)-2-formamidopropanoic acid
• Synonyms: N-FORMYL-L-ALANINE

Database IDs

• CAS Number: 10512-86-4
• EC Number: 234-045-4
• PubChem SID: 162090354
• PubChem CID: 1810758

CALCULATED PROPERTIES

• Acid pKa: 3.7268384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.581445
• LogD (pH = 7.4): -4.103026
• Log P: -0.8085634
• Molar Refractivity: 25.4506 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-135°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151163

Crystalline