2-(N-methyloctadecanamido)acetic acid

• ChemBase ID: 111306
• Molecular Formular: C21H41NO3
• Molecular Mass: 355.55514
• Monoisotopic Mass: 355.30864418
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h3-19H2,1-2H3,(H,24,25)
• InChIKey: RJYOKYDKKOFLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyloctadecanamido)acetic acid
• IUPAC Traditional name: (N-methyloctadecanamido)acetic acid
• Synonyms: STEAROYL SARCOSINE

Database IDs

• CAS Number: 142-48-3
• PubChem SID: 162097072
• PubChem CID: 67339

CALCULATED PROPERTIES

• Acid pKa: 4.1243777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8736076
• LogD (pH = 7.4): 3.1806521
• Log P: 6.264113
• Molar Refractivity: 103.9858 cm^3
• Polarizability: 41.123917 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: <-70°C

DETAILS

MP Biomedicals - 05218585

MP Biomedicals Rare Chemical collection