(2S)-4-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)pentanoic acid

• ChemBase ID: 124513
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: n1(nnnc1)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](n1cnnn1)C(=O)O)C
• InChI: InChI=1S/C7H12N4O2/c1-5(2)3-6(7(12)13)11-4-8-9-10-11/h4-6H,3H2,1-2H3,(H,12,13)/t6-/m0/s1
• InChIKey: BKUJSTUQHJDMIX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(1,2,3,4-tetrazol-1-yl)pentanoic acid
• Synonyms: (S)-4-methyl-2-(1H-tetrazol-1-yl)pentanoic acid

Database IDs

• PubChem SID: 162218866
• PubChem CID: 7219835

CALCULATED PROPERTIES

• Acid pKa: 3.5802765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2608216
• LogD (pH = 7.4): -2.6962557
• Log P: 0.6535694
• Molar Refractivity: 57.7867 cm^3
• Polarizability: 17.083162 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true