(2S)-2-dodecanamidopentanedioic acid

• ChemBase ID: 53047
• Molecular Formular: C17H31NO5
• Molecular Mass: 329.43174
• Monoisotopic Mass: 329.2202231
• SMILES: C(=O)([C@@H](NC(=O)CCCCCCCCCCC)CCC(=O)O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: AVBJHQDHVYGQLS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-dodecanamidopentanedioic acid
• IUPAC Traditional name: (2S)-2-dodecanamidopentanedioic acid
• Synonyms: (S)-2-Dodecanamidopentanedioic acid

Database IDs

• CAS Number: 3397-65-7
• MDL Number: MFCD06410798
• PubChem SID: 162057810
• PubChem CID: 93133

CALCULATED PROPERTIES

• Acid pKa: 3.6222758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5736107
• LogD (pH = 7.4): -2.6837363
• Log P: 3.5886383
• Molar Refractivity: 86.7674 cm^3
• Polarizability: 34.325493 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%