3-(2-amino-1,3-thiazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide

• ChemBase ID: 719444
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)CCc1nc(sc1)N)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H20N4O2S/c18-17-21-12(10-24-17)5-6-16(23)20-13(9-22)7-11-8-19-15-4-2-1-3-14(11)15/h1-4,8,10,13,19,22H,5-7,9H2,(H2,18,21)(H,20,23)/t13-/m0/s1
• InChIKey: KWNDOKSXYLNKCH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872153
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2807707
• LogD (pH = 7.4): 1.3410612
• Log P: 1.3418903
• Molar Refractivity: 94.0604 cm^3
• Polarizability: 36.90352 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.72
• LOG S: -2.33
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 7