2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid

C26H31ClN2O6S — CID 66935486

IUPAC2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid
SMILESC=CCC(=O)N(CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H31ClN2O6S/c1-5-9-22(30)29(23(25(32)33)26(2,3)4)17-19(16-18-10-7-6-8-11-18)24(31)28-36(34,35)21-14-12-20(27)13-15-21/h5-8,10-15,19,23H,1,9,16-17H2,2-4H3,(H,28,31)(H,32,33)
InChIKeyLYDCRDWXCCPLHU-UHFFFAOYSA-N
MW535.06 g/mol
LogP3.91
Rot. Bonds11

About 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid

2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid (PubChem CID 66935486) has the molecular formula C26H31ClN2O6S and a molecular weight of 535.06 g/mol. Its IUPAC name is 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid
PubChem CID66935486
Molecular FormulaC26H31ClN2O6S
Molecular Weight535.06 g/mol
Exact Mass534.16
IUPAC Name2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid
SMILESC=CCC(=O)N(CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H31ClN2O6S/c1-5-9-22(30)29(23(25(32)33)26(2,3)4)17-19(16-18-10-7-6-8-11-18)24(31)28-36(34,35)21-14-12-20(27)13-15-21/h5-8,10-15,19,23H,1,9,16-17H2,2-4H3,(H,28,31)(H,32,33)
InChIKeyLYDCRDWXCCPLHU-UHFFFAOYSA-N
XLogP3.91
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.06
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid (CID 66935486) is 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid is C=CCC(=O)N(CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LYDCRDWXCCPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O6S/c1-5-9-22(30)29(23(25(32)33)26(2,3)4)17-19(16-18-10-7-6-8-11-18)24(31)28-36(34,35)21-14-12-20(27)13-15-21/h5-8,10-15,19,23H,1,9,16-17H2,2-4H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid?
2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 535.06 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66935486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).