2-[N-(carboxymethyl)dodecanamido]acetic acid

• ChemBase ID: 107099
• Molecular Formular: C16H29NO5
• Molecular Mass: 315.40516
• Monoisotopic Mass: 315.20457303
• SMILES: CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17(12-15(19)20)13-16(21)22/h2-13H2,1H3,(H,19,20)(H,21,22)
• InChIKey: PCNAKWUTWPAVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(carboxymethyl)dodecanamido]acetic acid
• IUPAC Traditional name: [N-(carboxymethyl)dodecanamido]acetic acid
• Synonyms: N-LAUROYLIMINODIACETIC ACID

Database IDs

• CAS Number: 3775-51-7
• PubChem SID: 162092999
• PubChem CID: 77405

CALCULATED PROPERTIES

• Acid pKa: 3.46309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30162877
• LogD (pH = 7.4): -3.4103165
• Log P: 3.0746841
• Molar Refractivity: 82.4644 cm^3
• Polarizability: 32.494522 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202541

MP Biomedicals Rare Chemical collection