3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid

C13H17NO3S — CID 43171851

IUPAC3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CSC(C)C
InChIInChI=1S/C13H17NO3S/c1-8(2)18-7-11(15)14-12-9(3)5-4-6-10(12)13(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyTUORJKVSKAISBM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.77
Rot. Bonds5

About 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid

3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 43171851) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
PubChem CID43171851
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CSC(C)C
InChIInChI=1S/C13H17NO3S/c1-8(2)18-7-11(15)14-12-9(3)5-4-6-10(12)13(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyTUORJKVSKAISBM-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
4-methyl-3-[(2-propan-2-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 114914709
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43358338
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
CID 5061616
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid (CID 43171851) is 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)CSC(C)C.
What is the InChIKey of 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is TUORJKVSKAISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8(2)18-7-11(15)14-12-9(3)5-4-6-10(12)13(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid?
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 43171851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).