(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid

C29H26Cl2F3NO6S — CID 86280698

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2F3NO6S/c1-2-3-23(28(37)38)35-25(18-6-10-20(30)11-7-18)26(19-8-12-21(31)13-9-19)41-24(27(35)36)16-17-4-14-22(15-5-17)42(39,40)29(32,33)34/h4-15,23-26H,2-3,16H2,1H3,(H,37,38)/t23?,24-,25+,26-/m0/s1
InChIKeyYVJUKVSHQAHNBQ-VGPBXHGJSA-N
MW644.50 g/mol
LogP6.79
Rot. Bonds9

About (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid (PubChem CID 86280698) has the molecular formula C29H26Cl2F3NO6S and a molecular weight of 644.50 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid
PubChem CID86280698
Molecular FormulaC29H26Cl2F3NO6S
Molecular Weight644.50 g/mol
Exact Mass643.08
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2F3NO6S/c1-2-3-23(28(37)38)35-25(18-6-10-20(30)11-7-18)26(19-8-12-21(31)13-9-19)41-24(27(35)36)16-17-4-14-22(15-5-17)42(39,40)29(32,33)34/h4-15,23-26H,2-3,16H2,1H3,(H,37,38)/t23?,24-,25+,26-/m0/s1
InChIKeyYVJUKVSHQAHNBQ-VGPBXHGJSA-N
XLogP6.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
CID 89478490
CID 89478490
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
US11407721, Example 29
CID 86282047
US11407721, Example 30
CID 86282051
US11407721, Example 48
CID 86282600
US11407721, Example 47
CID 86282601
US11407721, Example 52
CID 86282740
US11407721, Example 53
CID 86282741
US11407721, Example 31
CID 145748351
US11407721, Example 50
CID 86282467
(R)-2-((2S,5R,6S)-2-Benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 86282738

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid (CID 86280698) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)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)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid?
The InChIKey is YVJUKVSHQAHNBQ-VGPBXHGJSA-N. The full InChI is InChI=1S/C29H26Cl2F3NO6S/c1-2-3-23(28(37)38)35-25(18-6-10-20(30)11-7-18)26(19-8-12-21(31)13-9-19)41-24(27(35)36)16-17-4-14-22(15-5-17)42(39,40)29(32,33)34/h4-15,23-26H,2-3,16H2,1H3,(H,37,38)/t23?,24-,25+,26-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid has a molecular weight of 644.50 g/mol, XLogP of 6.79, 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)-5-oxo-6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]morpholin-4-yl]pentanoic acid is sourced from PubChem (CID 86280698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).