(2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 314531
• Molecular Formular: C17H14N4O3S
• Molecular Mass: 354.38306
• Monoisotopic Mass: 354.07866133
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H14N4O3S/c22-15(14-9-21-5-6-25-17(21)20-14)19-13(16(23)24)7-10-8-18-12-4-2-1-3-11(10)12/h1-6,8-9,13,18H,7H2,(H,19,22)(H,23,24)/t13-/m0/s1
• InChIKey: NLADUCGGKHZQOQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0700336
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61100304
• LogD (pH = 7.4): -1.0634402
• Log P: 2.0552533
• Molar Refractivity: 103.3995 cm^3
• Polarizability: 35.675064 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.74
• LOG S: -5.23
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 5