4-carbamoyl-2-(3-cyclopentylpropanamido)butanoic acid

• ChemBase ID: 246391
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: C(=O)(C(NC(=O)CCC1CCCC1)CCC(=O)N)O
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)CCC1CCCC1
• InChI: InChI=1S/C13H22N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-5-9-3-1-2-4-9/h9-10H,1-8H2,(H2,14,16)(H,15,17)(H,18,19)
• InChIKey: MNVOMURLPPSQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(3-cyclopentylpropanamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(3-cyclopentylpropanamido)butanoic acid
• Synonyms: 4-carbamoyl-2-(3-cyclopentylpropanamido)butanoic acid

Database IDs

• MDL Number: MFCD12444867
• PubChem SID: 164302301
• PubChem CID: 43175981

CALCULATED PROPERTIES

• Acid pKa: 4.0625477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0674193
• LogD (pH = 7.4): -2.7399778
• Log P: 0.38214567
• Molar Refractivity: 68.331 cm^3
• Polarizability: 26.961012 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%