(2-bromoethoxy)({[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxy})phosphinic acid

• ChemBase ID: 162599
• Molecular Formular: C28H53BrNO7P
• Molecular Mass: 626.600681
• Monoisotopic Mass: 625.27430167
• SMILES: CCCCCCCCCCCCC/C=C/C1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)COP(=O)(OCCBr)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C1OC(N([C@H]1COP(=O)(OCCBr)O)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C28H53BrNO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-24(23-35-38(32,33)34-22-21-29)30(28(5,6)36-25)26(31)37-27(2,3)4/h19-20,24-25H,7-18,21-23H2,1-6H3,(H,32,33)/b20-19+/t24-,25?/m0/s1
• InChIKey: VNDADUIUBJVJTF-JDEQAZMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethoxy)({[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxy})phosphinic acid
• IUPAC Traditional name: 2-bromoethoxy[(4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxyphosphinic acid
• Synonyms: N-Boc-[N-3-O-isopropylidene]-1-(-bromoethyl)phosphoryl-D-erythro-sphingosine

Database IDs

• PubChem SID: 162256734
• PubChem CID: 45038405

CALCULATED PROPERTIES

• Acid pKa: 1.917418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.095727
• LogD (pH = 7.4): 6.069971
• Log P: 8.446032
• Molar Refractivity: 156.7995 cm^3
• Polarizability: 61.76819 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Waxy Off-White Solid