(2S)-2-[(cyclohexylcarbamoyl)amino]-4-methylpentanoic acid

• ChemBase ID: 214139
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NC1CCCCC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C13H24N2O3/c1-9(2)8-11(12(16)17)15-13(18)14-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
• InChIKey: PIFSZNCRIBFFQX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclohexylcarbamoyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(cyclohexylcarbamoyl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164270049
• PubChem CID: 947305

CALCULATED PROPERTIES

• Acid pKa: 4.3184314
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9763327
• LogD (pH = 7.4): -0.76585245
• Log P: 2.1836464
• Molar Refractivity: 68.2023 cm^3
• Polarizability: 26.837141 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