2-amino-3-(carboxyformamido)propanoic acid

• ChemBase ID: 128765
• Molecular Formular: C5H8N2O5
• Molecular Mass: 176.12742
• Monoisotopic Mass: 176.04332137
• SMILES: NC(CNC(=O)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)CNC(=O)C(=O)O
• InChI: InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NEEQFPMRODQIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(carboxyformamido)propanoic acid
• IUPAC Traditional name: 2-amino-3-(carboxyformamido)propanoic acid
• Synonyms: Dencichin; β-Oxalylaminoalanine; β-N-Oxalyl-α,β-diaminopropionic acid; Oxalyldiaminopropionic acid

Database IDs

• CAS Number: 7554-90-7
• PubChem SID: 162223069
• PubChem CID: 2360
• CHEBI ID: 16399
• Chemspider ID: 2270
• KEGG ID: C04209
• MeSH Name: oxalyldiaminopropionic+acid
• Wikipedia Title: Oxalyldiaminopropionic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.5394939
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.880637
• LogD (pH = 7.4): -7.7427526
• Log P: -4.37849
• Molar Refractivity: 34.9372 cm^3
• Polarizability: 14.066616 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true