4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid

C19H21NO3S — CID 119181630

IUPAC4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(SCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-2-9-17(10-3-14)24-13-12-20-18(21)11-6-15-4-7-16(8-5-15)19(22)23/h2-5,7-10H,6,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyBSKBZXAAJTURSL-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.53
Rot. Bonds8

About 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119181630) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
PubChem CID119181630
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(SCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-2-9-17(10-3-14)24-13-12-20-18(21)11-6-15-4-7-16(8-5-15)19(22)23/h2-5,7-10H,6,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyBSKBZXAAJTURSL-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.53
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

3-(4-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 100530141
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
3-(2-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 94871823
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 24660004
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid (CID 119181630) is 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid is Cc1ccc(SCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is BSKBZXAAJTURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-2-9-17(10-3-14)24-13-12-20-18(21)11-6-15-4-7-16(8-5-15)19(22)23/h2-5,7-10H,6,11-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).