(2S,3S)-2-amino-N-[(3-chlorophenyl)methyl]-3-methyl-N-propylpentanamide

• ChemBase ID: 719879
• Molecular Formular: C16H25ClN2O
• Molecular Mass: 296.8355
• Monoisotopic Mass: 296.16554111
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)[C@@H](N)[C@H](CC)C
• Canonical SMILES: CCCN(C(=O)[C@H]([C@H](CC)C)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H25ClN2O/c1-4-9-19(16(20)15(18)12(3)5-2)11-13-7-6-8-14(17)10-13/h6-8,10,12,15H,4-5,9,11,18H2,1-3H3/t12-,15-/m0/s1
• InChIKey: VSRHZVMLWJHXPP-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-N-[(3-chlorophenyl)methyl]-3-methyl-N-propylpentanamide
• IUPAC Traditional name: (2S,3S)-2-amino-N-[(3-chlorophenyl)methyl]-3-methyl-N-propylpentanamide
• Synonyms: (2S,3S)-2-amino-N-(3-chlorobenzyl)-3-methyl-N-propylpentanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8865217
• LogD (pH = 7.4): 2.474437
• Log P: 3.6016102
• Molar Refractivity: 84.3995 cm^3
• Polarizability: 33.335705 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -4.84
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7