2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid

C14H20N2O5S — CID 119237016

IUPAC2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)16-22(20,21)12-6-4-11(5-7-12)13(17)15-8-10(3)14(18)19/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyYLWXBQHUZSWRBZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.82
Rot. Bonds7

About 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid

2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid (PubChem CID 119237016) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
PubChem CID119237016
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)16-22(20,21)12-6-4-11(5-7-12)13(17)15-8-10(3)14(18)19/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyYLWXBQHUZSWRBZ-UHFFFAOYSA-N
XLogP0.82
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 65031709
N-[2-[di(propan-2-yl)amino]ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 24560133
N-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 9427293
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
N-[(2-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 26887031
N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 9032480
N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid
CID 119237146
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55812377
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid (CID 119237016) is 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid is CC(C)NS(=O)(=O)c1ccc(C(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid?
The InChIKey is YLWXBQHUZSWRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9(2)16-22(20,21)12-6-4-11(5-7-12)13(17)15-8-10(3)14(18)19/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid?
2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119237016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).