4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid

C14H19NO3S — CID 82182534

IUPAC4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1cc(C)cc(NC(=O)CSCCCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-3-4-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZYZSMTVEMJYYFR-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.84
Rot. Bonds7

About 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid

4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 82182534) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID82182534
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1cc(C)cc(NC(=O)CSCCCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-3-4-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZYZSMTVEMJYYFR-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
2-[2-[(5-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 107584595
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
N-(3,5-dimethylphenyl)-2-(ethylamino)acetamide
CID 54820628
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(3-methylphenyl)acetamide
CID 40545696
5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpentanoic acid
CID 117097930
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 82182534) is 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid is Cc1cc(C)cc(NC(=O)CSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is ZYZSMTVEMJYYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-3-4-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid?
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 82182534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).