5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

C14H17NO5S — CID 60645677

IUPAC5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-14(2,3)21-7-11(16)15-10-5-8(12(17)18)4-9(6-10)13(19)20/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyWDFVZSUKNDAYJX-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.55
Rot. Bonds5

About 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 60645677) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID60645677
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-14(2,3)21-7-11(16)15-10-5-8(12(17)18)4-9(6-10)13(19)20/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyWDFVZSUKNDAYJX-UHFFFAOYSA-N
XLogP2.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide
CID 122159584
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
2-tert-butylsulfanyl-N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 61222140
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
2-tert-butylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 34828406
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
CID 2982124
5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 708008

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (CID 60645677) is 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is CC(C)(C)SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is WDFVZSUKNDAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-14(2,3)21-7-11(16)15-10-5-8(12(17)18)4-9(6-10)13(19)20/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 60645677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).