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

• ChemBase ID: 285012
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)([C@H](NC(=O)CCCCCCCCC)CCC(=O)N)O
• Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/t12-/m1/s1
• InChIKey: MZUBOXLGCNTCGH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731187
• PubChem SID: 180670543
• PubChem CID: 56828071

CALCULATED PROPERTIES

• Acid pKa: 3.93967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3250506
• LogD (pH = 7.4): -1.3001
• Log P: 1.8925585
• Molar Refractivity: 79.3876 cm^3
• Polarizability: 31.332901 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.826

Product Information

• Purity: 95%