4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid

C14H19NO3S — CID 43350956

IUPAC4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H19NO3S/c1-3-4-7-19-9-13(16)15-12-6-5-11(14(17)18)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGSIWGUMNJKBIID-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.17
Rot. Bonds7

About 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid

4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid (PubChem CID 43350956) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
PubChem CID43350956
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H19NO3S/c1-3-4-7-19-9-13(16)15-12-6-5-11(14(17)18)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGSIWGUMNJKBIID-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
CID 63405535
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
CID 17342031
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid (CID 43350956) is 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid is CCCCSCC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid?
The InChIKey is GSIWGUMNJKBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-7-19-9-13(16)15-12-6-5-11(14(17)18)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid?
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid has a molecular weight of 281.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 43350956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).