3-[(5-butanamido-2-chlorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 23576
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: c1(NC(=O)CCC(=O)O)cc(NC(=O)CCC)ccc1Cl
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)NC(=O)CCC(=O)O)Cl
• InChI: InChI=1S/C14H17ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-5,8H,2-3,6-7H2,1H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: FMIRPOCCRIHHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-butanamido-2-chlorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(5-butanamido-2-chlorophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[5-(Butyrylamino)-2-chloroanilino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08725689
• PubChem SID: 160986883
• PubChem CID: 17174500

CALCULATED PROPERTIES

• Molar Refractivity: 80.71 cm^3
• Polarizability: 29.956762 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.7716825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2931288
• LogD (pH = 7.4): -1.2524828
• Log P: 2.0226784

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false