2-formamidopropanoic acid

• ChemBase ID: 33345
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(=O)(C(NC=O)C)O
• Canonical SMILES: O=CNC(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)
• InChIKey: SRBATDDRZARFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formamidopropanoic acid
• IUPAC Traditional name: DL-alanine, N-formyl-
• Synonyms: 2-(Formylamino)propanoic acid

Database IDs

• MDL Number: MFCD00063285
• PubChem SID: 160996652
• PubChem CID: 79996

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false