4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid

C12H15NO3S — CID 75416580

IUPAC4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
SMILESCSC(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H15NO3S/c1-7-4-5-9(12(15)16)6-10(7)13-11(14)8(2)17-3/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyLHDUIXJUBLLUBF-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.38
Rot. Bonds4

About 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid

4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid (PubChem CID 75416580) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
PubChem CID75416580
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
SMILESCSC(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H15NO3S/c1-7-4-5-9(12(15)16)6-10(7)13-11(14)8(2)17-3/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyLHDUIXJUBLLUBF-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoic acid
CID 43211107
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid (CID 75416580) is 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid is CSC(C)C(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid?
The InChIKey is LHDUIXJUBLLUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-4-5-9(12(15)16)6-10(7)13-11(14)8(2)17-3/h4-6,8H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid?
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 75416580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).