2-amino-3-(hydroxycarbamoyl)propanoic acid

• ChemBase ID: 132280
• Molecular Formular: C4H8N2O4
• Molecular Mass: 148.11732
• Monoisotopic Mass: 148.04840675
• SMILES: C(C(C(=O)O)N)C(=O)NO
• Canonical SMILES: ONC(=O)CC(C(=O)O)N
• InChI: InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)
• InChIKey: ZBYVTTSIVDYQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(hydroxycarbamoyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(hydroxycarbamoyl)propanoic acid
• Synonyms: D-Aspartic acid β-hydroxamate

Database IDs

• CAS Number: 36244-81-2
• PubChem SID: 162226557
• PubChem CID: 65274

CALCULATED PROPERTIES

• Acid pKa: 1.7727895
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.2911983
• LogD (pH = 7.4): -4.3747745
• Log P: -4.2905536
• Molar Refractivity: 30.1195 cm^3
• Polarizability: 12.230064 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3