methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate

• ChemBase ID: 173004
• Molecular Formular: C28H39NO7
• Molecular Mass: 501.61176
• Monoisotopic Mass: 501.27265259
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OC)OCCCOC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H](C(=O)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39NO7/c1-20(2)23(16-22-12-13-25(33-4)26(17-22)35-15-9-14-32-3)18-24(27(30)34-5)29-28(31)36-19-21-10-7-6-8-11-21/h6-8,10-13,17,20,23-24H,9,14-16,18-19H2,1-5H3,(H,29,31)/t23-,24-/m0/s1
• InChIKey: PPQCIDBDYQDULA-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate
• IUPAC Traditional name: methyl (2S,4S)-2-{[(benzyloxy)carbonyl]amino}-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methylhexanoate
• Synonyms: (αS,γS)-4-Methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-α-[[(phenylmethoxy)carbonyl]amino]benzenepentanoic Acid Methyl Ester

Database IDs

• CAS Number: 900811-40-7
• PubChem SID: 164228914
• PubChem CID: 11562421

CALCULATED PROPERTIES

• Acid pKa: 13.180582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9915056
• LogD (pH = 7.4): 4.991505
• Log P: 4.9915056
• Molar Refractivity: 137.3009 cm^3
• Polarizability: 54.030956 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - M263165

Intermediate in the preparation of Aliskiren.