(2S)-2-amino-3-methoxy-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase ID: 375431
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)N(C(C)C)Cc1cccc(c1)C)N
• InChI: InChI=1S/C15H24N2O2/c1-11(2)17(15(18)14(16)10-19-4)9-13-7-5-6-12(3)8-13/h5-8,11,14H,9-10,16H2,1-4H3/t14-/m0/s1
• InChIKey: JNLKFBCIGVWEFB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methoxy-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-isopropyl-3-methoxy-N-[(3-methylphenyl)methyl]propanamide
• Synonyms: (2S)-2-amino-N-isopropyl-3-methoxy-N-(3-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.132957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50275266
• LogD (pH = 7.4): 1.1711346
• Log P: 1.6691922
• Molar Refractivity: 77.229 cm^3
• Polarizability: 30.24943 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.69
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6