3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid

C17H22N2O6S — CID 119223026

IUPAC3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CS(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H22N2O6S/c20-15(11-26(24,25)14-3-1-2-4-14)19-13-7-5-12(6-8-13)17(23)18-10-9-16(21)22/h5-8,14H,1-4,9-11H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyGSUNJTSQPBJZDP-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.19
Rot. Bonds8

About 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119223026) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
PubChem CID119223026
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CS(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H22N2O6S/c20-15(11-26(24,25)14-3-1-2-4-14)19-13-7-5-12(6-8-13)17(23)18-10-9-16(21)22/h5-8,14H,1-4,9-11H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyGSUNJTSQPBJZDP-UHFFFAOYSA-N
XLogP1.19
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[2-(oxan-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 120687029
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
3-[[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoyl]amino]propanoic acid
CID 119223003
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3,4-dichloro-N-[2-[(2-cyclopentylsulfonylacetyl)amino]ethyl]benzamide
CID 78883378
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 39182729
3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 119222971
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
CID 119222956
3-[[4-(2-cyclopentyloxybutanoylamino)benzoyl]amino]propanoic acid
CID 119222959
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616
4-(cyclopentanecarbonylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062258
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid (CID 119223026) is 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)CS(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is GSUNJTSQPBJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c20-15(11-26(24,25)14-3-1-2-4-14)19-13-7-5-12(6-8-13)17(23)18-10-9-16(21)22/h5-8,14H,1-4,9-11H2,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 382.44 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119223026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).