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

C25H21Cl2NO4 — CID 86281778

IUPAC2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H21Cl2NO4/c26-19-11-9-17(10-12-19)23-24(18-7-4-8-20(27)13-18)32-21(14-22(29)30)25(31)28(23)15-16-5-2-1-3-6-16/h1-13,21,23-24H,14-15H2,(H,29,30)/t21-,23+,24-/m0/s1
InChIKeyFWZPXOOPTXRDSU-QTJGBDASSA-N
MW470.35 g/mol
LogP5.68
Rot. Bonds6

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

2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 86281778) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID86281778
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H21Cl2NO4/c26-19-11-9-17(10-12-19)23-24(18-7-4-8-20(27)13-18)32-21(14-22(29)30)25(31)28(23)15-16-5-2-1-3-6-16/h1-13,21,23-24H,14-15H2,(H,29,30)/t21-,23+,24-/m0/s1
InChIKeyFWZPXOOPTXRDSU-QTJGBDASSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.68
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-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 90357422
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-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544192
2-[(2R,6R)-5-(4-bromophenyl)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 122684494
2-[(2S,5S,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetamide
CID 89478796
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89478319
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-methylpropyl)-3-oxomorpholin-2-yl]acetate
CID 86730762
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 86281778) is 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is FWZPXOOPTXRDSU-QTJGBDASSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c26-19-11-9-17(10-12-19)23-24(18-7-4-8-20(27)13-18)32-21(14-22(29)30)25(31)28(23)15-16-5-2-1-3-6-16/h1-13,21,23-24H,14-15H2,(H,29,30)/t21-,23+,24-/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 470.35 g/mol, XLogP of 5.68, 6 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-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 86281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).