3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 594866
• Molecular Formular: C12H14N6O3
• Molecular Mass: 290.27796
• Monoisotopic Mass: 290.11273834
• SMILES: n1(c(nnn1)N)CC(=O)NC(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1N)NC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H14N6O3/c13-12-15-16-17-18(12)7-10(19)14-9(6-11(20)21)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,19)(H,20,21)(H2,13,15,17)
• InChIKey: HJHCEUCBSTVRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 3-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-3-phenylpropanoic acid
• Synonyms: 3-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8817496
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0213308
• LogD (pH = 7.4): -3.6209507
• Log P: -0.39801124
• Molar Refractivity: 85.5786 cm^3
• Polarizability: 27.192678 Å^3
• Polar Surface Area: 136.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.72
• LOG S: -2.01
• Polar Surface Area: 136.02 Å^2
• Rotatable Bonds: 6