2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C14H19NO3S — CID 113222453

IUPAC2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(C(C)NC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3S/c1-9-4-5-12(10(2)6-9)11(3)15-13(16)7-19-8-14(17)18/h4-6,11H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIJKDQYFDEXQLAA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113222453) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113222453
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(C(C)NC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C14H19NO3S/c1-9-4-5-12(10(2)6-9)11(3)15-13(16)7-19-8-14(17)18/h4-6,11H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIJKDQYFDEXQLAA-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46771387
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94018852
5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964709
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28567054
2-[(3-chlorophenyl)methylsulfanyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 92675751
2-(2,4-dimethylphenyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 100749058
2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569421
N-[1-(2,4-dimethylphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79287564
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
5-amino-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylpentanamide
CID 82011319
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 3325652

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 113222453) is 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is Cc1ccc(C(C)NC(=O)CSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IJKDQYFDEXQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-4-5-12(10(2)6-9)11(3)15-13(16)7-19-8-14(17)18/h4-6,11H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113222453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).