3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid

C13H17NO3S — CID 28778973

IUPAC3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
SMILESCC(C)(C)SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)18-8-11(15)14-10-6-4-5-9(7-10)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWVHZCLBRQRYGBK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.86
Rot. Bonds4

About 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid

3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid (PubChem CID 28778973) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
PubChem CID28778973
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
SMILESCC(C)(C)SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)18-8-11(15)14-10-6-4-5-9(7-10)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWVHZCLBRQRYGBK-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
3-[(2-tert-butylsulfanylacetyl)amino]-N-pyridin-4-ylbenzamide
CID 122159584
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 108794871
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid (CID 28778973) is 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid is CC(C)(C)SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
The InChIKey is WVHZCLBRQRYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)18-8-11(15)14-10-6-4-5-9(7-10)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid?
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 28778973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).