(2R)-2-amino-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenylacetamide

• ChemBase ID: 783357
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCCSc1nnnn1C
• InChI: InChI=1S/C12H16N6OS/c1-18-12(15-16-17-18)20-8-7-14-11(19)10(13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,19)/t10-/m1/s1
• InChIKey: GEVJFJREGZEJRY-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenylacetamide
• IUPAC Traditional name: (2R)-2-amino-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenylacetamide
• Synonyms: (2R)-2-amino-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7372423
• LogD (pH = 7.4): -0.062348843
• Log P: 0.43965578
• Molar Refractivity: 91.0812 cm^3
• Polarizability: 29.94749 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -2.92
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6