(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214064
• Molecular Formular: C13H24N2O3S
• Molecular Mass: 288.40626
• Monoisotopic Mass: 288.15076364
• SMILES: N1(C(=O)N[C@H](C(=O)O)CCSC)CC(CC(C1)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1
• InChIKey: OVFIUQGJCHMKMT-ILDUYXDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(3,5-dimethylpiperidine-1-carbonylamino)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269974
• PubChem CID: 16405265

CALCULATED PROPERTIES

• Acid pKa: 4.2395144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30431384
• LogD (pH = 7.4): -1.4205071
• Log P: 1.585682
• Molar Refractivity: 76.5851 cm^3
• Polarizability: 29.902302 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds