(2S)-2-amino-4-(methylsulfanyl)-N-[3-(2-phenylacetamido)phenyl]butanamide

• ChemBase ID: 518124
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: C(=O)(Nc1cc(NC(=O)Cc2ccccc2)ccc1)[C@@H](N)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1)N
• InChI: InChI=1S/C19H23N3O2S/c1-25-11-10-17(20)19(24)22-16-9-5-8-15(13-16)21-18(23)12-14-6-3-2-4-7-14/h2-9,13,17H,10-12,20H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: DPGMLFWRLXCSLN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-N-[3-(2-phenylacetamido)phenyl]butanamide
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-N-[3-(2-phenylacetamido)phenyl]butanamide
• Synonyms: (2S)-2-amino-4-(methylthio)-N-{3-[(phenylacetyl)amino]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028843
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0073263105
• LogD (pH = 7.4): 1.6703634
• Log P: 2.5790691
• Molar Refractivity: 105.4482 cm^3
• Polarizability: 39.79163 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.26
• LOG S: -2.89
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8