methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H26FNO7S — CID 76508461

IUPACmethyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H26FNO7S/c1-14-10-12-15(13-11-14)32(27,28)31-19(20(25)29-5)18(16-8-6-7-9-17(16)23)24-21(26)30-22(2,3)4/h6-13,18-19H,1-5H3,(H,24,26)
InChIKeyPKBSCGZPTCVVGX-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 76508461) has the molecular formula C22H26FNO7S and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID76508461
Molecular FormulaC22H26FNO7S
Molecular Weight467.52 g/mol
Exact Mass467.14
IUPAC Namemethyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H26FNO7S/c1-14-10-12-15(13-11-14)32(27,28)31-19(20(25)29-5)18(16-8-6-7-9-17(16)23)24-21(26)30-22(2,3)4/h6-13,18-19H,1-5H3,(H,24,26)
InChIKeyPKBSCGZPTCVVGX-UHFFFAOYSA-N
XLogP3.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 76508461) is methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PKBSCGZPTCVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO7S/c1-14-10-12-15(13-11-14)32(27,28)31-19(20(25)29-5)18(16-8-6-7-9-17(16)23)24-21(26)30-22(2,3)4/h6-13,18-19H,1-5H3,(H,24,26).
What are the key properties of methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 467.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 76508461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).