(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate

• ChemBase ID: 125607
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: [O-]C(=O)C[C@@H](OC(=O)C)C[N+](C)(C)C
• Canonical SMILES: [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)C
• InChI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
• InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
• IUPAC Traditional name: acetyl-L-carnitine
• Synonyms: Acetylcarnitine

Database IDs

• CAS Number: 3040-38-8
• PubChem SID: 162219957
• PubChem CID: 7045767
• CHEBI ID: 57589
• ATC CODE: N06BX12
• CHEMBL: 1697733
• Chemspider ID: 5406074
• Unique Ingredient Identifier: 6DH1W9VH8Q
• Wikipedia Title: Acetylcarnitine

CALCULATED PROPERTIES

• Acid pKa: 4.0894065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6895492
• LogD (pH = 7.4): -3.6760247
• Log P: -4.4463806
• Molar Refractivity: 72.6368 cm^3
• Polarizability: 20.020338 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true