2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid

C8H9NO3S — CID 114898720

IUPAC2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccsc1
InChIInChI=1S/C8H9NO3S/c1-5(8(11)12)7(10)9-6-2-3-13-4-6/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKeyORGMCRQGPCZIIL-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.41
Rot. Bonds3

About 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid

2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid (PubChem CID 114898720) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid
PubChem CID114898720
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccsc1
InChIInChI=1S/C8H9NO3S/c1-5(8(11)12)7(10)9-6-2-3-13-4-6/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKeyORGMCRQGPCZIIL-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
(2R)-2-amino-3,3-dimethyl-N-thiophen-3-ylbutanamide
CID 103930136
(2S)-2-amino-N-thiophen-3-ylpentanamide
CID 107570019
3-methoxy-2-(thiophen-3-ylamino)propanoic acid
CID 103255779
(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66354816
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
3-phenyl-2-sulfanyl-N-thiophen-3-ylpropanamide
CID 107031808
2-[methyl(thiophen-3-ylcarbamoyl)amino]butanoic acid
CID 66355244
3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
CID 114897091
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid (CID 114898720) is 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid is CC(C(=O)O)C(=O)Nc1ccsc1.
What is the InChIKey of 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid?
The InChIKey is ORGMCRQGPCZIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5(8(11)12)7(10)9-6-2-3-13-4-6/h2-5H,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid?
2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid has a molecular weight of 199.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid is sourced from PubChem (CID 114898720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).