(2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undecan-2-yl (2S)-2-formamido-4-methylpentanoate

• ChemBase ID: 173773
• Molecular Formular: C28H51NO5
• Molecular Mass: 481.70824
• Monoisotopic Mass: 481.37672374
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCC)CCCCC(C)C
• Canonical SMILES: CCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O
• InChI: InChI=1S/C28H51NO5/c1-6-7-8-9-10-11-12-16-23(33-28(32)25(29-20-30)18-22(4)5)19-26-24(27(31)34-26)17-14-13-15-21(2)3/h20-26H,6-19H2,1-5H3,(H,29,30)/t23-,24-,25-,26-/m0/s1
• InChIKey: OEUAXSAKXHBBLW-CQJMVLFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undecan-2-yl (2S)-2-formamido-4-methylpentanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undecan-2-yl (2S)-2-formamido-4-methylpentanoate
• Synonyms: N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-(5-methylhexyl)-4-oxo-2-oxetanyl]methyl]decyl Ester; 5-Methylhexyl Orlistat Decyl Ester

Database IDs

• CAS Number: 1356354-21-6
• PubChem SID: 164229683
• PubChem CID: 71750373

CALCULATED PROPERTIES

• Acid pKa: 12.743767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.5044594
• LogD (pH = 7.4): 7.504458
• Log P: 7.5044594
• Molar Refractivity: 135.2909 cm^3
• Polarizability: 54.30871 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M312000

Orlistat (O686500) impurity.