benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate

• ChemBase ID: 173005
• Molecular Formular: C30H41NO7
• Molecular Mass: 527.64904
• Monoisotopic Mass: 527.28830266
• SMILES: C1(=O)CC[C@H](O1)[C@@H](NC(=O)OCc1ccccc1)C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@@H]1CCC(=O)O1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H41NO7/c1-21(2)24(17-23-11-12-27(35-4)28(18-23)36-16-8-15-34-3)19-25(26-13-14-29(32)38-26)31-30(33)37-20-22-9-6-5-7-10-22/h5-7,9-12,18,21,24-26H,8,13-17,19-20H2,1-4H3,(H,31,33)/t24-,25-,26-/m0/s1
• InChIKey: XSZQHOSGQQHQRK-GSDHBNRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
• Synonyms: [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S)-tetrahydro-5-oxo-2-furanyl]pentyl]carbamic Acid Benzyl Ester

Database IDs

• CAS Number: 900811-45-2
• PubChem SID: 164228915
• PubChem CID: 11591804

CALCULATED PROPERTIES

• Acid pKa: 13.941113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2532325
• LogD (pH = 7.4): 5.2532325
• Log P: 5.2532325
• Molar Refractivity: 144.3814 cm^3
• Polarizability: 56.984055 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Semi-Solid

DETAILS

Toronto Research Chemicals - M263175

Intermediate in the preparation of Aliskiren.