3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid

C12H15NO3S — CID 119219573

IUPAC3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
SMILESCSCC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-8(7-17-2)11(14)13-10-5-3-4-9(6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGSYJITQHUASWNA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.32
Rot. Bonds5

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

3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid (PubChem CID 119219573) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
PubChem CID119219573
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
SMILESCSCC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-8(7-17-2)11(14)13-10-5-3-4-9(6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGSYJITQHUASWNA-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 126817903
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
CID 43171891
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid (CID 119219573) is 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid is CSCC(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid?
The InChIKey is GSYJITQHUASWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(7-17-2)11(14)13-10-5-3-4-9(6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid?
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 119219573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).