(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate

• ChemBase ID: 166269
• Molecular Formular: C30H55NO5
• Molecular Mass: 509.7614
• Monoisotopic Mass: 509.40802387
• SMILES: C1(=O)[C@H]([C@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)C)CCCCCCCCCCC)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C30H55NO5/c1-6-8-10-12-13-14-15-16-17-19-25(35-30(34)27(21-23(3)4)31-24(5)32)22-28-26(29(33)36-28)20-18-11-9-7-2/h23,25-28H,6-22H2,1-5H3,(H,31,32)/t25-,26-,27-,28+/m0/s1
• InChIKey: WENJWPDXCKEUOZ-LAJGZZDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
• IUPAC Traditional name: (2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
• Synonyms: N-Formyl-L-leucine (1R)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester; N-Desformyl N-Acetyl (S,S,R,S)-Orlistat (Orlistat Impurity)

Database IDs

• CAS Number: 1356841-82-1
• PubChem SID: 162260402
• PubChem CID: 71315662

CALCULATED PROPERTIES

• Acid pKa: 12.591768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.155276
• LogD (pH = 7.4): 8.155274
• Log P: 8.155276
• Molar Refractivity: 144.4348 cm^3
• Polarizability: 57.990406 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D289915

Orlistat Impurity.