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

C28H27Cl2NO6S — CID 89478729

IUPAC2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO6S/c1-2-22(17-38(35,36)23-9-4-3-5-10-23)31-26(18-11-13-20(29)14-12-18)27(19-7-6-8-21(30)15-19)37-24(28(31)34)16-25(32)33/h3-15,22,24,26-27H,2,16-17H2,1H3,(H,32,33)/t22-,24+,26+,27+/m0/s1
InChIKeyOYIOIAVUIFVMQO-BMJBQGFASA-N
MW576.50 g/mol
LogP5.73
Rot. Bonds9

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

2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89478729) has the molecular formula C28H27Cl2NO6S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID89478729
Molecular FormulaC28H27Cl2NO6S
Molecular Weight576.50 g/mol
Exact Mass575.09
IUPAC Name2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO6S/c1-2-22(17-38(35,36)23-9-4-3-5-10-23)31-26(18-11-13-20(29)14-12-18)27(19-7-6-8-21(30)15-19)37-24(28(31)34)16-25(32)33/h3-15,22,24,26-27H,2,16-17H2,1H3,(H,32,33)/t22-,24+,26+,27+/m0/s1
InChIKeyOYIOIAVUIFVMQO-BMJBQGFASA-N
XLogP5.73
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)c1ccccc1)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)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is OYIOIAVUIFVMQO-BMJBQGFASA-N. The full InChI is InChI=1S/C28H27Cl2NO6S/c1-2-22(17-38(35,36)23-9-4-3-5-10-23)31-26(18-11-13-20(29)14-12-18)27(19-7-6-8-21(30)15-19)37-24(28(31)34)16-25(32)33/h3-15,22,24,26-27H,2,16-17H2,1H3,(H,32,33)/t22-,24+,26+,27+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 576.50 g/mol, XLogP of 5.73, 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)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89478729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).