2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid

C13H17NO3S — CID 82180417

IUPAC2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)C(C)SCC(=O)O)c1C
InChIInChI=1S/C13H17NO3S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)18-7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGTVQFVYEGNTAQW-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid

2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid (PubChem CID 82180417) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
PubChem CID82180417
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)C(C)SCC(=O)O)c1C
InChIInChI=1S/C13H17NO3S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)18-7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGTVQFVYEGNTAQW-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]propanamide
CID 110007006
S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
CID 23765487
(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730417
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 82180446
N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
N-(2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86919460
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
(2S,3R)-N-(2,3-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8714216
3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 113416485

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid (CID 82180417) is 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid is Cc1cccc(NC(=O)C(C)SCC(=O)O)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid?
The InChIKey is GTVQFVYEGNTAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)18-7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid?
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 82180417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).