methyl (2S)-2-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)formamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 714564
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-20(27)17(12-14-8-10-16(25)11-9-14)21-19(26)18-13-24(23-22-18)15-6-4-2-3-5-7-15/h8-11,13,15,17,25H,2-7,12H2,1H3,(H,21,26)/t17-/m0/s1
• InChIKey: YRRLJLOUGXSCQR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)formamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-[(1-cycloheptyl-1,2,3-triazol-4-yl)formamido]-3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl N-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-L-tyrosinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.501576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2695954
• LogD (pH = 7.4): 3.2662365
• Log P: 3.2696385
• Molar Refractivity: 114.4842 cm^3
• Polarizability: 39.566628 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.09
• LOG S: -3.22
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7