N-{2-[(2S)-2-amino-3-methoxypropanamido]-4-methylphenyl}cyclohexanecarboxamide

• ChemBase ID: 514678
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1)N
• InChI: InChI=1S/C18H27N3O3/c1-12-8-9-15(20-17(22)13-6-4-3-5-7-13)16(10-12)21-18(23)14(19)11-24-2/h8-10,13-14H,3-7,11,19H2,1-2H3,(H,20,22)(H,21,23)/t14-/m0/s1
• InChIKey: LWSSSYUYWPPSQO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-2-amino-3-methoxypropanamido]-4-methylphenyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{2-[(2S)-2-amino-3-methoxypropanamido]-4-methylphenyl}cyclohexanecarboxamide
• Synonyms: N-(2-{[(2S)-2-amino-3-methoxypropanoyl]amino}-4-methylphenyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175968
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27852175
• LogD (pH = 7.4): 1.9165725
• Log P: 2.316441
• Molar Refractivity: 96.1759 cm^3
• Polarizability: 36.237835 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.36
• LOG S: -2.79
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6