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

• ChemBase ID: 182498
• Molecular Formular: C21H34ClNO4
• Molecular Mass: 399.95196
• Monoisotopic Mass: 399.21763625
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCC)c1ccccc1)(C(=O)OCC)N.Cl
• Canonical SMILES: CCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)N)c1ccccc1.Cl
• InChI: InChI=1S/C21H33NO4.ClH/c1-3-5-6-7-8-9-13-16-18(23)26-20(17-14-11-10-12-15-17)19(22)21(24)25-4-2;/h10-12,14-15,19-20H,3-9,13,16,22H2,1-2H3;1H/t19-,20+;/m1./s1
• InChIKey: IDFZJYQBVGLMNF-FDOHDBATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238408
• PubChem CID: 52993250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.226536
• LogD (pH = 7.4): 4.8941784
• Log P: 4.914963
• Molar Refractivity: 101.8269 cm^3
• Polarizability: 41.001587 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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