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

• ChemBase ID: 569636
• Molecular Formular: C14H25N3OS
• Molecular Mass: 283.4328
• Monoisotopic Mass: 283.17183344
• SMILES: n1c(scc1CN(C(=O)[C@@H](CC(C)C)N)C)C(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1csc(n1)C(C)C)C)N)C
• InChI: InChI=1S/C14H25N3OS/c1-9(2)6-12(15)14(18)17(5)7-11-8-19-13(16-11)10(3)4/h8-10,12H,6-7,15H2,1-5H3/t12-/m1/s1
• InChIKey: NXUOWWNUKRPZPZ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5287489
• LogD (pH = 7.4): 1.0870292
• Log P: 2.147133
• Molar Refractivity: 78.7274 cm^3
• Polarizability: 31.012764 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: 1.85
• LOG S: -2.85
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6