2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid

C25H29Cl2NO6S — CID 89478498

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO6S/c1-4-20(14-35(32,33)15(2)3)28-23(16-8-10-18(26)11-9-16)24(17-6-5-7-19(27)12-17)34-21(25(28)31)13-22(29)30/h5-12,15,20-21,23-24H,4,13-14H2,1-3H3,(H,29,30)/t20-,21+,23+,24+/m0/s1
InChIKeyCFPKREAUMGRDCF-XWVZOOPGSA-N
MW542.48 g/mol
LogP5.08
Rot. Bonds9

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid (PubChem CID 89478498) has the molecular formula C25H29Cl2NO6S and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid
PubChem CID89478498
Molecular FormulaC25H29Cl2NO6S
Molecular Weight542.48 g/mol
Exact Mass541.11
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO6S/c1-4-20(14-35(32,33)15(2)3)28-23(16-8-10-18(26)11-9-16)24(17-6-5-7-19(27)12-17)34-21(25(28)31)13-22(29)30/h5-12,15,20-21,23-24H,4,13-14H2,1-3H3,(H,29,30)/t20-,21+,23+,24+/m0/s1
InChIKeyCFPKREAUMGRDCF-XWVZOOPGSA-N
XLogP5.08
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid (CID 89478498) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid?
The InChIKey is CFPKREAUMGRDCF-XWVZOOPGSA-N. The full InChI is InChI=1S/C25H29Cl2NO6S/c1-4-20(14-35(32,33)15(2)3)28-23(16-8-10-18(26)11-9-16)24(17-6-5-7-19(27)12-17)34-21(25(28)31)13-22(29)30/h5-12,15,20-21,23-24H,4,13-14H2,1-3H3,(H,29,30)/t20-,21+,23+,24+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid has a molecular weight of 542.48 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 89478498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).