(2S)-2-{[(2-ethylhexyl)carbamoyl]amino}-3-methylbutanoic acid

• ChemBase ID: 214640
• Molecular Formular: C14H28N2O3
• Molecular Mass: 272.38372
• Monoisotopic Mass: 272.20999277
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCC(CC)CCCC
• Canonical SMILES: CCCCC(CNC(=O)N[C@H](C(=O)O)C(C)C)CC
• InChI: InChI=1S/C14H28N2O3/c1-5-7-8-11(6-2)9-15-14(19)16-12(10(3)4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1
• InChIKey: OWICPBUVIRHMFZ-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-ethylhexyl)carbamoyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(2-ethylhexyl)carbamoyl]amino}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270550
• PubChem CID: 16405407

CALCULATED PROPERTIES

• Molar Refractivity: 74.6583 cm^3
• Polarizability: 29.389526 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.2494297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7683153
• LogD (pH = 7.4): 0.041114476
• Log P: 3.040339

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds