5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid

C10H13NO3S — CID 82128267

IUPAC5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-11-9(12)5-7(6-10(13)14)8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyVHRVTUFRMRWMLG-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.44
Rot. Bonds5

About 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid

5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 82128267) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID82128267
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCNC(=O)CC(CC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO3S/c1-11-9(12)5-7(6-10(13)14)8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyVHRVTUFRMRWMLG-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-thiophen-2-yloctanoic acid
CID 57187162
(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 100816122
5-oxo-5-[(2-propan-2-ylpyrazol-3-yl)amino]-3-thiophen-2-ylpentanoic acid
CID 91953257
(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104963
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
(3R)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354716
(3S)-5-[2-(4-fluorophenoxy)ethylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97354715
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-(2-bromophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82135174

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid (CID 82128267) is 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid is CNC(=O)CC(CC(=O)O)c1cccs1.
What is the InChIKey of 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is VHRVTUFRMRWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-11-9(12)5-7(6-10(13)14)8-3-2-4-15-8/h2-4,7H,5-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid?
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 82128267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).