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

• ChemBase ID: 59788
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1(nnnc1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](n1cnnn1)C(=O)O)C
• InChI: InChI=1S/C6H10N4O2/c1-4(2)5(6(11)12)10-3-7-8-9-10/h3-5H,1-2H3,(H,11,12)/t5-/m0/s1
• InChIKey: IUNVOZGHQBIRHE-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11868185
• PubChem SID: 162064551
• PubChem CID: 39732347

CALCULATED PROPERTIES

• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.438031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7642268
• LogD (pH = 7.4): -3.1060345
• Log P: 0.28695446
• Molar Refractivity: 53.1087 cm^3
• Polarizability: 15.270671 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false