2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid

C8H9NO3S — CID 43527842

IUPAC2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid
SMILESCN(Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C8H9NO3S/c1-9(7(10)8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyOCDQEXYXFNLINZ-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.79
Rot. Bonds2

About 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid

2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid (PubChem CID 43527842) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid
PubChem CID43527842
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid
SMILESCN(Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C8H9NO3S/c1-9(7(10)8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,11,12)
InChIKeyOCDQEXYXFNLINZ-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3-Acetylsulfanyl-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44372990
[(3-Mercapto-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44373004
[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(carbamoylamino)acetate
CID 2554358
2-(N-methyl-1-(thiophen-2-yl)formamido)acetic acid
CID 6422196
(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 12915818
N-[1-(hydroxymethyl)propyl]-2-(methylthio)-N-(2-thienylmethyl)acetamide
CID 46997059
3-Acetyl-2-thiophen-2-yl-thiazolidine-4-carboxylic acid
CID 2731624
2-methoxy-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 51074235
N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 60698565
Methyl (thiophen-2-ylmethyl)glycinate
CID 11332886
Thenylalanine
CID 51690905
2-[(5-Methylthiophen-2-yl)methyl-propan-2-ylamino]acetic acid
CID 64283208

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid (CID 43527842) is 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid is CN(Cc1cccs1)C(=O)C(=O)O.
What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid?
The InChIKey is OCDQEXYXFNLINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-9(7(10)8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid?
2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid has a molecular weight of 199.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 43527842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).