2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C25H29Cl2NO6S — CID 86730805

IUPAC2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO6S/c1-15(14-35(32,33)25(2,3)4)28-22(16-8-10-18(26)11-9-16)23(17-6-5-7-19(27)12-17)34-20(24(28)31)13-21(29)30/h5-12,15,20,22-23H,13-14H2,1-4H3,(H,29,30)/t15-,20+,22+,23+/m0/s1
InChIKeyBDCZVHOYIUXHLE-APQCTARYSA-N
MW542.48 g/mol
LogP5.08
Rot. Bonds7

About 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 86730805) has the molecular formula C25H29Cl2NO6S and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID86730805
Molecular FormulaC25H29Cl2NO6S
Molecular Weight542.48 g/mol
Exact Mass541.11
IUPAC Name2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO6S/c1-15(14-35(32,33)25(2,3)4)28-22(16-8-10-18(26)11-9-16)23(17-6-5-7-19(27)12-17)34-20(24(28)31)13-21(29)30/h5-12,15,20,22-23H,13-14H2,1-4H3,(H,29,30)/t15-,20+,22+,23+/m0/s1
InChIKeyBDCZVHOYIUXHLE-APQCTARYSA-N
XLogP5.08
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71544420
CID 71544420
CID 73386674
CID 73386674
CID 71305074
CID 71305074
CID 73386679
CID 73386679
CID 86730799
CID 86730799
CID 89478355
CID 89478355
CID 89478490
CID 89478490
CID 89478729
CID 89478729
CID 89480496
CID 89480496
CID 89490809
CID 89490809
CID 90342165
CID 90342165
CID 90347748
CID 90347748

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 86730805) is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is BDCZVHOYIUXHLE-APQCTARYSA-N. The full InChI is InChI=1S/C25H29Cl2NO6S/c1-15(14-35(32,33)25(2,3)4)28-22(16-8-10-18(26)11-9-16)23(17-6-5-7-19(27)12-17)34-20(24(28)31)13-21(29)30/h5-12,15,20,22-23H,13-14H2,1-4H3,(H,29,30)/t15-,20+,22+,23+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 542.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 86730805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).