4-(carbamoylamino)-4-oxobut-2-enoic acid

• ChemBase ID: 108022
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: NC(=O)NC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)NC(=O)N
• InChI: InChI=1S/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)
• InChIKey: GWGLGTKSTGSWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylamino)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(carbamoylamino)-4-oxobut-2-enoic acid
• Synonyms: N-CARBAMYLMALEAMIC ACID

Database IDs

• CAS Number: 105-61-3
• PubChem SID: 162093729
• PubChem CID: 5912205

CALCULATED PROPERTIES

• Log P: -1.1927942
• Molar Refractivity: 34.6718 cm^3
• Polarizability: 12.900129 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.154719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5125048
• LogD (pH = 7.4): -4.645881

DETAILS

MP Biomedicals - 05205781

MP Biomedicals Rare Chemical collection