(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

C29H29Cl2NO6S — CID 86282467

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(S(C)(=O)=O)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2NO6S/c1-3-5-24(29(34)35)32-26(19-8-12-21(30)13-9-19)27(20-10-14-22(31)15-11-20)38-25(28(32)33)17-18-6-4-7-23(16-18)39(2,36)37/h4,6-16,24-27H,3,5,17H2,1-2H3,(H,34,35)/t24?,25-,26+,27-/m0/s1
InChIKeyLSNLEJWOTADEBZ-ZAEYVGPMSA-N
MW590.53 g/mol
LogP5.90
Rot. Bonds9

About (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 86282467) has the molecular formula C29H29Cl2NO6S and a molecular weight of 590.53 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID86282467
Molecular FormulaC29H29Cl2NO6S
Molecular Weight590.53 g/mol
Exact Mass589.11
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(S(C)(=O)=O)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2NO6S/c1-3-5-24(29(34)35)32-26(19-8-12-21(30)13-9-19)27(20-10-14-22(31)15-11-20)38-25(28(32)33)17-18-6-4-7-23(16-18)39(2,36)37/h4,6-16,24-27H,3,5,17H2,1-2H3,(H,34,35)/t24?,25-,26+,27-/m0/s1
InChIKeyLSNLEJWOTADEBZ-ZAEYVGPMSA-N
XLogP5.90
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
[(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)-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-((S)-1-(tert-butylsulfonyl)propan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl)acetic acid
CID 86730805
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]morpholin-2-yl]acetic acid
CID 89478498
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-ethylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89478524
US11407721, Example 56
CID 86280698
US11407721, Example 29
CID 86282047
US11407721, Example 48
CID 86282600
US11407721, Example 47
CID 86282601
US11407721, Example 52
CID 86282740

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (CID 86282467) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(S(C)(=O)=O)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is LSNLEJWOTADEBZ-ZAEYVGPMSA-N. The full InChI is InChI=1S/C29H29Cl2NO6S/c1-3-5-24(29(34)35)32-26(19-8-12-21(30)13-9-19)27(20-10-14-22(31)15-11-20)38-25(28(32)33)17-18-6-4-7-23(16-18)39(2,36)37/h4,6-16,24-27H,3,5,17H2,1-2H3,(H,34,35)/t24?,25-,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 590.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-methylsulfonylphenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 86282467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).