2-amino-3-(hydrazinecarbonyl)propanoic acid

• ChemBase ID: 110957
• Molecular Formular: C4H9N3O3
• Molecular Mass: 147.13256
• Monoisotopic Mass: 147.06439116
• SMILES: NNC(=O)CC(N)C(=O)O
• Canonical SMILES: NC(C(=O)O)CC(=O)NN
• InChI: InChI=1S/C4H9N3O3/c5-2(4(9)10)1-3(8)7-6/h2H,1,5-6H2,(H,7,8)(H,9,10)
• InChIKey: YIEJWMCKVBZQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(hydrazinecarbonyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(hydrazinecarbonyl)propanoic acid
• Synonyms: ?-ASPARTYL HYDRAZIDE

Database IDs

• CAS Number: 5444-98-4
• PubChem SID: 162096194
• PubChem CID: 279584

CALCULATED PROPERTIES

• Acid pKa: 1.4546164
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.593455
• LogD (pH = 7.4): -4.6200957
• Log P: -4.588057
• Molar Refractivity: 32.839 cm^3
• Polarizability: 12.943424 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217178

MP Biomedicals Rare Chemical collection