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

C28H35Cl2NO6S — CID 90342165

IUPAC2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC(C)(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
InChIInChI=1S/C28H35Cl2NO6S/c1-27(2,3)22(16-38(35,36)28(4,5)6)31-24(17-10-12-19(29)13-11-17)25(18-8-7-9-20(30)14-18)37-21(26(31)34)15-23(32)33/h7-14,21-22,24-25H,15-16H2,1-6H3,(H,32,33)/t21-,22-,24-,25-/m1/s1
InChIKeyFMXNELLNMOXQLN-WMMXXEOUSA-N
MW584.56 g/mol
LogP6.11
Rot. Bonds7

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

2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90342165) has the molecular formula C28H35Cl2NO6S and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-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-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID90342165
Molecular FormulaC28H35Cl2NO6S
Molecular Weight584.56 g/mol
Exact Mass583.16
IUPAC Name2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC(C)(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
InChIInChI=1S/C28H35Cl2NO6S/c1-27(2,3)22(16-38(35,36)28(4,5)6)31-24(17-10-12-19(29)13-11-17)25(18-8-7-9-20(30)14-18)37-21(26(31)34)15-23(32)33/h7-14,21-22,24-25H,15-16H2,1-6H3,(H,32,33)/t21-,22-,24-,25-/m1/s1
InChIKeyFMXNELLNMOXQLN-WMMXXEOUSA-N
XLogP6.11
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-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-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 90342165) is 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-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-butylsulfonyl-3,3-dimethylbutan-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-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC(C)(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-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is FMXNELLNMOXQLN-WMMXXEOUSA-N. The full InChI is InChI=1S/C28H35Cl2NO6S/c1-27(2,3)22(16-38(35,36)28(4,5)6)31-24(17-10-12-19(29)13-11-17)25(18-8-7-9-20(30)14-18)37-21(26(31)34)15-23(32)33/h7-14,21-22,24-25H,15-16H2,1-6H3,(H,32,33)/t21-,22-,24-,25-/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 584.56 g/mol, XLogP of 6.11, 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-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90342165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).