2-amino-3-oxo-3-thiophen-2-ylpropanoic acid

C7H7NO3S — CID 23461562

IUPAC2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
SMILESNC(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5H,8H2,(H,10,11)
InChIKeyQXPHKGKUBUOOSR-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.34
Rot. Bonds3

About 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid

2-amino-3-oxo-3-thiophen-2-ylpropanoic acid (PubChem CID 23461562) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
PubChem CID23461562
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
SMILESNC(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5H,8H2,(H,10,11)
InChIKeyQXPHKGKUBUOOSR-UHFFFAOYSA-N
XLogP0.34
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid
CID 87991110
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
(2R)-2-hydroxy-1,2-dithiophen-2-ylethanone
CID 725360
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
CID 146264588
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
2-amino-4-methoxy-1-thiophen-2-ylbutan-1-one
CID 116567437
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid (CID 23461562) is 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid is NC(C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid?
The InChIKey is QXPHKGKUBUOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5H,8H2,(H,10,11).
What are the key properties of 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid?
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid has a molecular weight of 185.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).