(2S)-2-amino-4-[1-(3-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase ID: 365706
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1n(c(nc1C1CCOCC1)CC[C@@H](C(=O)O)N)c1cc(ccc1)C
• Canonical SMILES: OC(=O)[C@H](CCc1nc(nn1c1cccc(c1)C)C1CCOCC1)N
• InChI: InChI=1S/C18H24N4O3/c1-12-3-2-4-14(11-12)22-16(6-5-15(19)18(23)24)20-17(21-22)13-7-9-25-10-8-13/h2-4,11,13,15H,5-10,19H2,1H3,(H,23,24)/t15-/m0/s1
• InChIKey: KCAMSNABZMMXAZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[1-(3-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: (2S)-2-amino-4-[1-(3-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9921107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39784303
• LogD (pH = 7.4): -0.40074727
• Log P: -0.39784738
• Molar Refractivity: 95.0948 cm^3
• Polarizability: 36.788433 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.08
• LOG S: -5.56
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 6