(2R)-2-amino-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pentanamide

• ChemBase ID: 418059
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(scc1CN(C(=O)[C@@H](CC(C)C)N)C)c1ccccc1
• Canonical SMILES: N[C@@H](C(=O)N(Cc1csc(n1)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C17H23N3OS/c1-12(2)9-15(18)17(21)20(3)10-14-11-22-16(19-14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,18H2,1-3H3/t15-/m1/s1
• InChIKey: ZAKHKVROVOEXIG-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pentanamide
• IUPAC Traditional name: (2R)-2-amino-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pentanamide
• Synonyms: N~1~-methyl-N~1~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12992099
• LogD (pH = 7.4): 1.7452188
• Log P: 2.8053164
• Molar Refractivity: 100.1869 cm^3
• Polarizability: 35.844425 Å^3
• Polar Surface Area: 59.22 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: 3.11
• LOG S: -4.17
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6