3-{[(1-phenylcyclopentyl)methyl]carbamoyl}propanoic acid

• ChemBase ID: 14254
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C1(c2ccccc2)(CNC(=O)CCC(=O)O)CCCC1
• Canonical SMILES: O=C(CCC(=O)O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C16H21NO3/c18-14(8-9-15(19)20)17-12-16(10-4-5-11-16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,18)(H,19,20)
• InChIKey: ASDYKWHZTDSYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-phenylcyclopentyl)methyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1-phenylcyclopentyl)methyl]carbamoyl}propanoic acid
• Synonyms: 4-Oxo-4-{[(1-phenylcyclopentyl)methyl]amino}-butanoic acid

Database IDs

• MDL Number: MFCD01902283
• PubChem SID: 160977561
• PubChem CID: 808611

CALCULATED PROPERTIES

• Acid pKa: 4.493633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1538829
• LogD (pH = 7.4): -0.61435497
• Log P: 2.19977
• Molar Refractivity: 75.893 cm^3
• Polarizability: 29.73621 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false