3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide

• ChemBase ID: 714621
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N(C(=O)c1cc(NC(=O)[C@@H](N)CCSC)ccc1)c1c(cccc1C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C)N
• InChI: InChI=1S/C20H25N3O2S/c1-13-6-4-7-14(2)18(13)23-19(24)15-8-5-9-16(12-15)22-20(25)17(21)10-11-26-3/h4-9,12,17H,10-11,21H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: LZMGBANPSYVUNG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide
• IUPAC Traditional name: 3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide
• Synonyms: 3-{[(2S)-2-amino-4-(methylthio)butanoyl]amino}-N-(2,6-dimethylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991958
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0540045
• LogD (pH = 7.4): 2.717039
• Log P: 3.6257465
• Molar Refractivity: 111.4792 cm^3
• Polarizability: 41.456814 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.21
• LOG S: -2.94
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7