(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylpentanoic acid

• ChemBase ID: 213977
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NC1CCCC1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NC1CCCC1)C
• InChI: InChI=1S/C12H22N2O3/c1-3-8(2)10(11(15)16)14-12(17)13-9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1
• InChIKey: KKOORKMAXSGAOU-HTLJXXAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164269887
• PubChem CID: 16405241

CALCULATED PROPERTIES

• Acid pKa: 4.268047
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5625183
• LogD (pH = 7.4): -1.1689949
• Log P: 1.8170316
• Molar Refractivity: 63.5243 cm^3
• Polarizability: 25.005548 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds