3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid

C16H24N2O5S — CID 119170436

IUPAC3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-10(2)14(16(20)21)17-15(19)12-6-8-13(9-7-12)24(22,23)18(5)11(3)4/h6-11,14H,1-5H3,(H,17,19)(H,20,21)
InChIKeyLIQBEXBYJSLMBV-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.55
Rot. Bonds7

About 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid

3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid (PubChem CID 119170436) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
PubChem CID119170436
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-10(2)14(16(20)21)17-15(19)12-6-8-13(9-7-12)24(22,23)18(5)11(3)4/h6-11,14H,1-5H3,(H,17,19)(H,20,21)
InChIKeyLIQBEXBYJSLMBV-UHFFFAOYSA-N
XLogP1.55
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
CID 119359662
N-[cyclopropyl(phenyl)methyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 46516145
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2R)-3-methyl-2-[[4-[methyl(propyl)amino]benzoyl]amino]butanoic acid
CID 119369470
N-(2-methoxyethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 51297875
N-(2-methylbutan-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 51320644
4-[methyl(propan-2-yl)sulfamoyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzamide
CID 86970963
N-[1-(4-ethoxyphenyl)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55490961
N-(3,5-dichlorophenyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993166
N-(4-methylpentyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 33076936
(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 9441553

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid (CID 119170436) is 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid is CC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid?
The InChIKey is LIQBEXBYJSLMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-10(2)14(16(20)21)17-15(19)12-6-8-13(9-7-12)24(22,23)18(5)11(3)4/h6-11,14H,1-5H3,(H,17,19)(H,20,21).
What are the key properties of 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid?
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 119170436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).