(2Z)-3-amino-4-carbamoyl-2-cyanobut-2-enoic acid

• ChemBase ID: 56254
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: NC(=O)C/C(=C(/C(=O)O)\C#N)/N
• Canonical SMILES: N#C/C(=C(\CC(=O)N)/N)/C(=O)O
• InChI: InChI=1S/C6H7N3O3/c7-2-3(6(11)12)4(8)1-5(9)10/h1,8H2,(H2,9,10)(H,11,12)/b4-3-
• InChIKey: NDFKZNWOJRIMHX-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-4-carbamoyl-2-cyanobut-2-enoic acid
• IUPAC Traditional name: (2Z)-3-amino-4-carbamoyl-2-cyanobut-2-enoic acid
• Synonyms: (2Z)-3,5-Diamino-2-cyano-5-oxopent-2-enoic acid

Database IDs

• MDL Number: MFCD12197742
• PubChem SID: 162061017
• PubChem CID: 46779199

CALCULATED PROPERTIES

• Acid pKa: 3.1980493
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.541539
• LogD (pH = 7.4): -5.705582
• Log P: -2.2592027
• Molar Refractivity: 39.6569 cm^3
• Polarizability: 14.450404 Å^3
• Polar Surface Area: 130.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false