2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C24H27Cl2NO6S — CID 89478524

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO6S/c1-3-19(14-34(31,32)4-2)27-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)33-20(24(27)30)13-21(28)29/h5-12,19-20,22-23H,3-4,13-14H2,1-2H3,(H,28,29)/t19-,20+,22+,23+/m0/s1
InChIKeyDLMBWZNPJUBFJQ-KKSHJYNMSA-N
MW528.45 g/mol
LogP4.69
Rot. Bonds9

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89478524) has the molecular formula C24H27Cl2NO6S and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID89478524
Molecular FormulaC24H27Cl2NO6S
Molecular Weight528.45 g/mol
Exact Mass527.09
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO6S/c1-3-19(14-34(31,32)4-2)27-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)33-20(24(27)30)13-21(28)29/h5-12,19-20,22-23H,3-4,13-14H2,1-2H3,(H,28,29)/t19-,20+,22+,23+/m0/s1
InChIKeyDLMBWZNPJUBFJQ-KKSHJYNMSA-N
XLogP4.69
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2r,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 71544420
[(2r,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 73386674
{(2s,5r,6s)-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2s)-1-Hydroxybutan-2-Yl]-3-Oxomorpholin-2-Yl}acetic Acid
CID 71305074
[(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 73386679
2-((2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-((S)-1-(N,N-dimethylsulfamoyl)butan-2-yl)-3-oxomorpholin-2-yl)acetic acid
CID 86730799
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89478355
CID 89478490
CID 89478490
2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89478729
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]acetic acid
CID 89480496
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490809
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 90342165
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-propan-2-ylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347748

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89478524) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)CC)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)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is DLMBWZNPJUBFJQ-KKSHJYNMSA-N. The full InChI is InChI=1S/C24H27Cl2NO6S/c1-3-19(14-34(31,32)4-2)27-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)33-20(24(27)30)13-21(28)29/h5-12,19-20,22-23H,3-4,13-14H2,1-2H3,(H,28,29)/t19-,20+,22+,23+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 528.45 g/mol, XLogP of 4.69, 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)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89478524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).