(2R)-2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-methylpentanamide

• ChemBase ID: 501969
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: n1c(c(sc1C)CNC(=O)[C@@H](CC(C)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C13H23N3OS/c1-5-11-12(18-9(4)16-11)7-15-13(17)10(14)6-8(2)3/h8,10H,5-7,14H2,1-4H3,(H,15,17)/t10-/m1/s1
• InChIKey: ULHSTIONUWEAHX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-methylpentanamide
• Synonyms: N~1~-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.179349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1176887
• LogD (pH = 7.4): 0.49647057
• Log P: 1.5628084
• Molar Refractivity: 74.154 cm^3
• Polarizability: 29.092957 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -2.59
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6