4-carbamoyl-2-[(4-chlorophenyl)formamido]butanoic acid

• ChemBase ID: 228338
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NC(C(=O)O)CCC(=O)N
• InChI: InChI=1S/C12H13ClN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)
• InChIKey: GCDAAHJGEVACOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[(4-chlorophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[(4-chlorophenyl)formamido]butanoic acid
• Synonyms: 4-Carbamoyl-2-(4-chloro-benzoylamino)-butyric acid

Database IDs

• MDL Number: MFCD03480285
• PubChem SID: 164284248
• PubChem CID: 3735034

CALCULATED PROPERTIES

• Acid pKa: 3.4119415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.537929
• LogD (pH = 7.4): -2.861616
• Log P: 0.53826106
• Molar Refractivity: 68.029 cm^3
• Polarizability: 26.126335 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%