4-[(5-butanamido-2-chlorophenyl)carbamoyl]butanoic acid

• ChemBase ID: 23659
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: c1(NC(=O)CCCC(=O)O)cc(NC(=O)CCC)ccc1Cl
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)NC(=O)CCCC(=O)O)Cl
• InChI: InChI=1S/C15H19ClN2O4/c1-2-4-13(19)17-10-7-8-11(16)12(9-10)18-14(20)5-3-6-15(21)22/h7-9H,2-6H2,1H3,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: ITOLKVYYFCMDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08725733
• PubChem SID: 160986966
• PubChem CID: 17174544

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.70608276
• LogD (pH = 7.4): -0.8221105
• Log P: 2.4672472
• Molar Refractivity: 85.311 cm^3
• Polarizability: 31.78229 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.7389605

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false