4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid

C16H23N3O6S — CID 119353533

IUPAC4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid
SMILESCC(C)NC(=O)CNS(=O)(=O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23N3O6S/c1-11(2)19-15(21)10-18-26(24,25)8-7-14(20)17-9-12-3-5-13(6-4-12)16(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)(H,19,21)(H,22,23)
InChIKeyWBXYZUGUMJZNNW-UHFFFAOYSA-N
MW385.44 g/mol
LogP-0.16
Rot. Bonds10

About 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid

4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid (PubChem CID 119353533) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid
PubChem CID119353533
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid
SMILESCC(C)NC(=O)CNS(=O)(=O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23N3O6S/c1-11(2)19-15(21)10-18-26(24,25)8-7-14(20)17-9-12-3-5-13(6-4-12)16(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)(H,19,21)(H,22,23)
InChIKeyWBXYZUGUMJZNNW-UHFFFAOYSA-N
XLogP-0.16
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
N-[(4-chlorophenyl)methyl]-2-(propylsulfonylamino)acetamide
CID 110285291
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
CID 119353555
N-[(4-chlorophenyl)methyl]-2-(propan-2-ylsulfamoylamino)acetamide
CID 110625391
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
CID 119177738
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid (CID 119353533) is 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid is CC(C)NC(=O)CNS(=O)(=O)CCC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid?
The InChIKey is WBXYZUGUMJZNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-11(2)19-15(21)10-18-26(24,25)8-7-14(20)17-9-12-3-5-13(6-4-12)16(22)23/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)(H,19,21)(H,22,23).
What are the key properties of 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid?
4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid has a molecular weight of 385.44 g/mol, XLogP of -0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-oxo-2-(propan-2-ylamino)ethyl]sulfamoyl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 119353533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).