2-octanamidoacetic acid

• ChemBase ID: 241856
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(NCC(=O)O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
• InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octanamidoacetic acid
• IUPAC Traditional name: N-octanoylglycine
• Synonyms: 2-octanamidoacetic acid

Database IDs

• MDL Number: MFCD00154701
• PubChem SID: 164297766
• PubChem CID: 84290

CALCULATED PROPERTIES

• Acid pKa: 4.0466223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12997016
• LogD (pH = 7.4): -1.5369737
• Log P: 1.5947502
• Molar Refractivity: 53.0791 cm^3
• Polarizability: 20.903585 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%