2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid

C13H16ClNO5S — CID 119199618

IUPAC2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-3-13(2,12(17)18)15-11(16)8-21(19,20)10-6-4-9(14)5-7-10/h4-7H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMQIAGNITOCCOG-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.48
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid

2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid (PubChem CID 119199618) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
PubChem CID119199618
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-3-13(2,12(17)18)15-11(16)8-21(19,20)10-6-4-9(14)5-7-10/h4-7H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMQIAGNITOCCOG-UHFFFAOYSA-N
XLogP1.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 119630251
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
2-(4-chlorophenyl)sulfonyl-N-propylacetamide
CID 24654499
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 51248804
N'-[2-(4-chlorophenyl)sulfonylacetyl]benzohydrazide
CID 51193950
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
CID 60709127
2-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)acetamide
CID 24655866
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
2-(4-chlorophenyl)sulfonyl-N-(3,5-dimethylphenyl)acetamide
CID 7544014

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid (CID 119199618) is 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid?
The InChIKey is DMQIAGNITOCCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-3-13(2,12(17)18)15-11(16)8-21(19,20)10-6-4-9(14)5-7-10/h4-7H,3,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid?
2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).