(2R)-4-carbamoyl-2-dodecanamidobutanoic acid

• ChemBase ID: 285720
• Molecular Formular: C17H32N2O4
• Molecular Mass: 328.44698
• Monoisotopic Mass: 328.23620751
• SMILES: C(=O)([C@H](NC(=O)CCCCCCCCCCC)CCC(=O)N)O
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C17H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23)/t14-/m1/s1
• InChIKey: USMCNVFGYLZLGM-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-carbamoyl-2-dodecanamidobutanoic acid
• IUPAC Traditional name: (2R)-4-carbamoyl-2-dodecanamidobutanoic acid
• Synonyms: (2R)-4-carbamoyl-2-dodecanamidobutanoic acid

Database IDs

• MDL Number: MFCD21602615
• PubChem SID: 180671251
• PubChem CID: 56845459

CALCULATED PROPERTIES

• Acid pKa: 3.93967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2141879
• LogD (pH = 7.4): -0.41096258
• Log P: 2.7816958
• Molar Refractivity: 88.5896 cm^3
• Polarizability: 34.999523 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.884

Product Information

• Purity: 95%