4-(2,2-dimethylpropanamido)butanoic acid

• ChemBase ID: 129013
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: CC(C)(C)C(=O)NCCCC(=O)O
• Canonical SMILES: O=C(C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropanamido)butanoic acid
• IUPAC Traditional name: pivagabine
• Synonyms: Pivagabine; 4-[(2,2-dimethylpropanoyl)amino]butanoic acid

Database IDs

• CAS Number: 69542-93-4
• EC Number: 274-038-3
• MDL Number: MFCD00868454
• PubChem SID: 162223315
• PubChem CID: 68888
• ATC CODE: N06AX15
• Chemspider ID: 62118
• KEGG ID: D07342
• MeSH Name: N-trimethylacetyl-4-aminobutyric+acid
• Unique Ingredient Identifier: C53SV0WO4V
• Wikipedia Title: Pivagabine

CALCULATED PROPERTIES

• Acid pKa: 4.747711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17427327
• LogD (pH = 7.4): -1.6025705
• Log P: 0.99658144
• Molar Refractivity: 48.604 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.556

Pharmacology Properties

• Admin Routes: Oral
• Half Life: 6.4 hours
• Legal Status: Rx

Product Information

• Purity: 95%