(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid

C23H26FNO9S — CID 91532048

IUPAC(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)CN[C@](C(=O)OC)(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FNO9S/c1-5-33-19(26)14-25-23(21(29)32-4,22(2,3)20(27)28)35(30,31)18-12-10-17(11-13-18)34-16-8-6-15(24)7-9-16/h6-13,25H,5,14H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyWQQUBFAHGALCBG-QHCPKHFHSA-N
MW511.52 g/mol
LogP2.52
Rot. Bonds11

About (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid

(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 91532048) has the molecular formula C23H26FNO9S and a molecular weight of 511.52 g/mol. Its IUPAC name is (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid
PubChem CID91532048
Molecular FormulaC23H26FNO9S
Molecular Weight511.52 g/mol
Exact Mass511.13
IUPAC Name(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)CN[C@](C(=O)OC)(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FNO9S/c1-5-33-19(26)14-25-23(21(29)32-4,22(2,3)20(27)28)35(30,31)18-12-10-17(11-13-18)34-16-8-6-15(24)7-9-16/h6-13,25H,5,14H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyWQQUBFAHGALCBG-QHCPKHFHSA-N
XLogP2.52
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-2-[[1-(hydroxycarbamoyl)cyclopentyl]amino]propanoate
CID 142653985
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]prop-2-enoate
CID 140998101
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 2-[2-(aminomethyl)-5-fluoroanilino]acetate
CID 91559008
2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
CID 174408638
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate
CID 18345627
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid (CID 91532048) is (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid is CCOC(=O)CN[C@](C(=O)OC)(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WQQUBFAHGALCBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FNO9S/c1-5-33-19(26)14-25-23(21(29)32-4,22(2,3)20(27)28)35(30,31)18-12-10-17(11-13-18)34-16-8-6-15(24)7-9-16/h6-13,25H,5,14H2,1-4H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid?
(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 511.52 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 91532048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).