(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 214129
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)/t12?,13?,15-/m0/s1
• InChIKey: BXFWZVGFFUOJQF-PIMMBPRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270039
• PubChem CID: 16405281

CALCULATED PROPERTIES

• Acid pKa: 4.218868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.289732
• LogD (pH = 7.4): -0.429952
• Log P: 2.59058
• Molar Refractivity: 84.1154 cm^3
• Polarizability: 32.71921 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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