(2S)-4-(benzyloxy)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}butanoic acid

• ChemBase ID: 474652
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H](C(=O)O)CCOCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cn2c(n1)scc2)CCOCc1ccccc1
• InChI: InChI=1S/C17H17N3O4S/c21-15(14-10-20-7-9-25-17(20)19-14)18-13(16(22)23)6-8-24-11-12-4-2-1-3-5-12/h1-5,7,9-10,13H,6,8,11H2,(H,18,21)(H,22,23)/t13-/m0/s1
• InChIKey: VKOZXFZXOYRVHH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(benzyloxy)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(benzyloxy)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}butanoic acid
• Synonyms: O-benzyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-L-homoserine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9343703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10571868
• LogD (pH = 7.4): -1.516041
• Log P: 1.6808144
• Molar Refractivity: 103.4669 cm^3
• Polarizability: 34.915424 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -4.72
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8