(2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-methylbutanamide

• ChemBase ID: 402894
• Molecular Formular: C15H29N3O2
• Molecular Mass: 283.40966
• Monoisotopic Mass: 283.22597718
• SMILES: N([C@H](C(=O)N)C(C)C)CC(=O)NC1CCCCCCC1
• Canonical SMILES: CC([C@@H](C(=O)N)NCC(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C15H29N3O2/c1-11(2)14(15(16)20)17-10-13(19)18-12-8-6-4-3-5-7-9-12/h11-12,14,17H,3-10H2,1-2H3,(H2,16,20)(H,18,19)/t14-/m0/s1
• InChIKey: CJKNXAXIZJJVSI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-methylbutanamide
• Synonyms: (2S)-2-{[2-(cyclooctylamino)-2-oxoethyl]amino}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.70705235
• LogD (pH = 7.4): 0.99672145
• Log P: 1.5175463
• Molar Refractivity: 79.1094 cm^3
• Polarizability: 31.573803 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.11
• LOG S: -3.07
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6