3-{[4-(propoxycarbonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 71513
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=O)(c1ccc(cc1)NC(=O)CCC(=O)O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C14H17NO5/c1-2-9-20-14(19)10-3-5-11(6-4-10)15-12(16)7-8-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
• InChIKey: QYRSOKUTFBRNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(propoxycarbonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(propoxycarbonyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-Oxo-4-{[4-(propoxycarbonyl)-phenyl]amino}butanoic acid

Database IDs

• PubChem SID: 162103904
• PubChem CID: 5238538

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21040572
• LogD (pH = 7.4): -1.3466102
• Log P: 1.9186262
• Molar Refractivity: 73.1122 cm^3
• Polarizability: 27.578484 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.7937622

PROPERTIES

Safety Information

• Storage Warning: IRRITANT