4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid

C15H22N2O5S — CID 120512065

IUPAC4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-15(2,3)12(17-23(4,21)22)13(18)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12,17H,9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyUQBAFXCJDUTARH-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.96
Rot. Bonds6

About 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid

4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid (PubChem CID 120512065) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid
PubChem CID120512065
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-15(2,3)12(17-23(4,21)22)13(18)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12,17H,9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyUQBAFXCJDUTARH-UHFFFAOYSA-N
XLogP0.96
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 65227428
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
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4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
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4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
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4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
N-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]methanesulfonamide
CID 58961002
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
4-[(2-phenoxybutanoylamino)methyl]benzoic acid
CID 17171934

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid (CID 120512065) is 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid is CC(C)(C)C(NS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is UQBAFXCJDUTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-15(2,3)12(17-23(4,21)22)13(18)16-9-10-5-7-11(8-6-10)14(19)20/h5-8,12,17H,9H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid?
4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 120512065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).