3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid

C14H15N3O4S — CID 108807700

IUPAC3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
SMILESO=C(CCC(=O)c1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O4S/c18-11(12-2-1-5-22-12)3-4-13(19)17-10(14(20)21)6-9-7-15-8-16-9/h1-2,5,7-8,10H,3-4,6H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyKBFLIEDBVDAYBG-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.25
Rot. Bonds8

About 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid (PubChem CID 108807700) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
PubChem CID108807700
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
SMILESO=C(CCC(=O)c1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H15N3O4S/c18-11(12-2-1-5-22-12)3-4-13(19)17-10(14(20)21)6-9-7-15-8-16-9/h1-2,5,7-8,10H,3-4,6H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyKBFLIEDBVDAYBG-UHFFFAOYSA-N
XLogP1.25
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 104894182
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052178
(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052187
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid (CID 108807700) is 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid is O=C(CCC(=O)c1cccs1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid?
The InChIKey is KBFLIEDBVDAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c18-11(12-2-1-5-22-12)3-4-13(19)17-10(14(20)21)6-9-7-15-8-16-9/h1-2,5,7-8,10H,3-4,6H2,(H,15,16)(H,17,19)(H,20,21).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid has a molecular weight of 321.36 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 108807700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).