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

• ChemBase ID: 213846
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NC1CC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)NC1CC1)C
• InChI: InChI=1S/C10H18N2O3/c1-6(2)5-8(9(13)14)12-10(15)11-7-3-4-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
• InChIKey: VJZINYIGTFCCME-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269756
• PubChem CID: 7096648

CALCULATED PROPERTIES

• Acid pKa: 4.1588926
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5077241
• LogD (pH = 7.4): -2.2110605
• Log P: 0.84994054
• Molar Refractivity: 54.3993 cm^3
• Polarizability: 21.348757 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