sodium (2S)-1-hexadecanoylpyrrolidine-2-carboxylate

• ChemBase ID: 66926
• Molecular Formular: C21H38NNaO3
• Molecular Mass: 375.52109
• Monoisotopic Mass: 375.27493836
• SMILES: [Na+].C(=O)([C@H]1N(CCC1)C(=O)CCCCCCCCCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C21H39NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25;/h19H,2-18H2,1H3,(H,24,25);/q;+1/p-1/t19-;/m0./s1
• InChIKey: GJIFNLAZXVYJDI-FYZYNONXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
• IUPAC Traditional name: sodium (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
• Synonyms: 1-(1-Oxohexadecyl)-L-proline sodium salt

Database IDs

• CAS Number: 58725-33-0
• MDL Number: MFCD09751056
• PubChem SID: 162032662
• PubChem CID: 45789919

CALCULATED PROPERTIES

• Acid pKa: 4.0581145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5389524
• LogD (pH = 7.4): 2.8679326
• Log P: 5.992729
• Molar Refractivity: 112.9072 cm^3
• Polarizability: 40.28529 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%