(2R,3S)-2-decanamido-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 184567
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: [C@@H](C(=O)O)(NC(=O)CCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)O)C(=O)O
• InChI: InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-11-14-16(21)20-17(19(23)24)18(22)15-12-9-8-10-13-15/h8-10,12-13,17-18,22H,2-7,11,14H2,1H3,(H,20,21)(H,23,24)/t17-,18+/m1/s1
• InChIKey: HKUCLNWSOJJBSV-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-decanamido-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-2-decanamido-3-hydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164240477
• PubChem CID: 16396011

CALCULATED PROPERTIES

• Acid pKa: 3.9163733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2000556
• LogD (pH = 7.4): 0.5849216
• Log P: 3.789982
• Molar Refractivity: 92.6015 cm^3
• Polarizability: 36.606865 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds