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

• ChemBase ID: 183914
• Molecular Formular: C19H30ClNO4
• Molecular Mass: 371.8988
• Monoisotopic Mass: 371.18633613
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCC)c1ccccc1)(C(=O)OCC)N.Cl
• Canonical SMILES: CCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)N)c1ccccc1.Cl
• InChI: InChI=1S/C19H29NO4.ClH/c1-3-5-6-7-11-14-16(21)24-18(15-12-9-8-10-13-15)17(20)19(22)23-4-2;/h8-10,12-13,17-18H,3-7,11,14,20H2,1-2H3;1H/t17-,18+;/m1./s1
• InChIKey: CLDIAGDKTXFKBT-URBRKQAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239824
• PubChem CID: 52993339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3373983
• LogD (pH = 7.4): 4.005041
• Log P: 4.0258255
• Molar Refractivity: 92.6249 cm^3
• Polarizability: 37.31877 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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