2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid

C14H17NO3S — CID 113363473

IUPAC2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(C)SCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17NO3S/c1-9(2)19-8-13(16)15-6-11-4-3-10(14(17)18)5-12(11)7-15/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyOLJDAMVSAFCKML-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.37
Rot. Bonds4

About 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 113363473) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID113363473
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(C)SCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17NO3S/c1-9(2)19-8-13(16)15-6-11-4-3-10(14(17)18)5-12(11)7-15/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyOLJDAMVSAFCKML-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999862
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997240
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 113363473) is 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid is CC(C)SCC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is OLJDAMVSAFCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)19-8-13(16)15-6-11-4-3-10(14(17)18)5-12(11)7-15/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 113363473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).