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

C22H23Cl2NO4 — CID 90357422

IUPAC2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCCN1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO4/c1-2-3-11-25-20(14-7-9-16(23)10-8-14)21(15-5-4-6-17(24)12-15)29-18(22(25)28)13-19(26)27/h4-10,12,18,20-21H,2-3,11,13H2,1H3,(H,26,27)/t18-,20+,21-/m0/s1
InChIKeyIACFHBWIQATREN-TYPHKJRUSA-N
MW436.34 g/mol
LogP5.28
Rot. Bonds7

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

2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90357422) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID90357422
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Name2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCCN1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO4/c1-2-3-11-25-20(14-7-9-16(23)10-8-14)21(15-5-4-6-17(24)12-15)29-18(22(25)28)13-19(26)27/h4-10,12,18,20-21H,2-3,11,13H2,1H3,(H,26,27)/t18-,20+,21-/m0/s1
InChIKeyIACFHBWIQATREN-TYPHKJRUSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid;methane
CID 161053866
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclohexylmethyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclohexylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 160772810
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89478319
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid
CID 90357687
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-[(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)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544192
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-[(2R,6R)-5-(4-bromophenyl)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 122684494
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-methylpropyl)-3-oxomorpholin-2-yl]acetate
CID 86730762

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 90357422) is 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CCCCN1C(=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,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is IACFHBWIQATREN-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-2-3-11-25-20(14-7-9-16(23)10-8-14)21(15-5-4-6-17(24)12-15)29-18(22(25)28)13-19(26)27/h4-10,12,18,20-21H,2-3,11,13H2,1H3,(H,26,27)/t18-,20+,21-/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 436.34 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-4-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90357422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).