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

C22H23Cl2NO5 — CID 89478319

IUPAC2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@@H](CCO)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-13(9-10-26)25-20(14-5-7-16(23)8-6-14)21(15-3-2-4-17(24)11-15)30-18(22(25)29)12-19(27)28/h2-8,11,13,18,20-21,26H,9-10,12H2,1H3,(H,27,28)/t13-,18-,20+,21+/m0/s1
InChIKeyGFJVBEOQBVPXBM-SBHNUVDQSA-N
MW452.33 g/mol
LogP4.25
Rot. Bonds7

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89478319) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID89478319
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@@H](CCO)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-13(9-10-26)25-20(14-5-7-16(23)8-6-14)21(15-3-2-4-17(24)11-15)30-18(22(25)29)12-19(27)28/h2-8,11,13,18,20-21,26H,9-10,12H2,1H3,(H,27,28)/t13-,18-,20+,21+/m0/s1
InChIKeyGFJVBEOQBVPXBM-SBHNUVDQSA-N
XLogP4.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid
CID 90357687
2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 90357422
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
CID 163661108
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-formamidobutyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-formamidobutyl)-3-oxomorpholin-2-yl]acetic acid
CID 161461071
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2R,3S)-2-propan-2-ylsulfonylpentan-3-yl]morpholin-2-yl]acetic acid
CID 89490932
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid
CID 118632030
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544420
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
2-[(2S,5R,6R)-4-[(2R,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2R,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6R)-4-[(2S,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;methane
CID 159583967
2-[(2R,5S,6R)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 86281779
2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 86281778

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89478319) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is C[C@@H](CCO)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is GFJVBEOQBVPXBM-SBHNUVDQSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-13(9-10-26)25-20(14-5-7-16(23)8-6-14)21(15-3-2-4-17(24)11-15)30-18(22(25)29)12-19(27)28/h2-8,11,13,18,20-21,26H,9-10,12H2,1H3,(H,27,28)/t13-,18-,20+,21+/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 452.33 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89478319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).