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

• ChemBase ID: 184885
• Molecular Formular: C23H38ClNO4
• Molecular Mass: 428.00512
• Monoisotopic Mass: 427.24893638
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCC)c1ccccc1)(C(=O)OCC)N.Cl
• Canonical SMILES: CCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)N)c1ccccc1.Cl
• InChI: InChI=1S/C23H37NO4.ClH/c1-3-5-6-7-8-9-10-11-15-18-20(25)28-22(19-16-13-12-14-17-19)21(24)23(26)27-4-2;/h12-14,16-17,21-22H,3-11,15,18,24H2,1-2H3;1H/t21-,22+;/m1./s1
• InChIKey: PRGRFXINACUHIG-NSLUPJTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240795
• PubChem CID: 52993405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.115673
• LogD (pH = 7.4): 5.7833157
• Log P: 5.8041
• Molar Refractivity: 111.0289 cm^3
• Polarizability: 44.68609 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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