methyl (2S)-3-methyl-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}butanoate

• ChemBase ID: 361903
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)16(18(24)25-3)19-17(23)15-12-22(21-20-15)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3,(H,19,23)/t16-/m0/s1
• InChIKey: YXOGENTZGZNZOJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]formamido}butanoate
• Synonyms: methyl N-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0182362
• LogD (pH = 7.4): 3.0182204
• Log P: 3.0182366
• Molar Refractivity: 105.2333 cm^3
• Polarizability: 35.908333 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -4.88
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7