4-carbamoyl-2-(2-cyclopentylacetamido)butanoic acid

• ChemBase ID: 245769
• Molecular Formular: C12H20N2O4
• Molecular Mass: 256.2982
• Monoisotopic Mass: 256.14230713
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)CC1CCCC1
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)CC1CCCC1
• InChI: InChI=1S/C12H20N2O4/c13-10(15)6-5-9(12(17)18)14-11(16)7-8-3-1-2-4-8/h8-9H,1-7H2,(H2,13,15)(H,14,16)(H,17,18)
• InChIKey: OHXIGUWIUPDAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13233341
• PubChem SID: 164301679
• PubChem CID: 43822603

CALCULATED PROPERTIES

• Acid pKa: 4.0044136
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5677246
• LogD (pH = 7.4): -3.218989
• Log P: -0.062422995
• Molar Refractivity: 63.73 cm^3
• Polarizability: 25.135788 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.315

Product Information

• Purity: 95%