(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate hydrochloride

• ChemBase ID: 181779
• Molecular Formular: C25H42ClNO4
• Molecular Mass: 456.05828
• Monoisotopic Mass: 455.28023651
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCCCC)c1ccccc1)(C(=O)OCC)N.Cl
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)N)c1ccccc1.Cl
• InChI: InChI=1S/C25H41NO4.ClH/c1-3-5-6-7-8-9-10-11-12-13-17-20-22(27)30-24(21-18-15-14-16-19-21)23(26)25(28)29-4-2;/h14-16,18-19,23-24H,3-13,17,20,26H2,1-2H3;1H/t23-,24+;/m1./s1
• InChIKey: SNZIKFQDEHXWIE-ITNPDYSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate hydrochloride
• IUPAC Traditional name: (1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate hydrochloride

Database IDs

• PubChem SID: 164237689
• PubChem CID: 52993210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0048103
• LogD (pH = 7.4): 6.672453
• Log P: 6.6932373
• Molar Refractivity: 120.2309 cm^3
• Polarizability: 48.371925 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds