2-formamidobutanedioic acid

• ChemBase ID: 131451
• Molecular Formular: C5H7NO5
• Molecular Mass: 161.11278
• Monoisotopic Mass: 161.03242233
• SMILES: C(C(C(=O)O)NC=O)C(=O)O
• Canonical SMILES: O=CNC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)
• InChIKey: MQUUQXIFCBBFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formamidobutanedioic acid
• IUPAC Traditional name: 2-formamidobutanedioic acid
• Synonyms: N-Formyl-L-aspartic acid

Database IDs

• CAS Number: 19427-28-2
• EC Number: 243-047-4
• MDL Number: MFCD00057579
• PubChem SID: 162225729
• PubChem CID: 4064957

CALCULATED PROPERTIES

• Acid pKa: 3.259572
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.15242
• LogD (pH = 7.4): -7.0801682
• Log P: -1.4503753
• Molar Refractivity: 31.486 cm^3
• Polarizability: 12.5558405 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter