methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 649421
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: n1c([nH]nc1CC)SCC(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C16H20N4O4S/c1-3-13-18-16(20-19-13)25-9-14(22)17-12(15(23)24-2)8-10-4-6-11(21)7-5-10/h4-7,12,21H,3,8-9H2,1-2H3,(H,17,22)(H,18,19,20)/t12-/m0/s1
• InChIKey: RBOLFULDBWFJNL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl (2S)-2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-3-(4-hydroxyphenyl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.222873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2722638
• LogD (pH = 7.4): 2.2135668
• Log P: 2.2730734
• Molar Refractivity: 95.3016 cm^3
• Polarizability: 36.22603 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.8
• LOG S: -2.81
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 9