3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid

C12H14N4O3S — CID 63244544

IUPAC3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccsc1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H14N4O3S/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19)
InChIKeyUSSLLDQLMGECME-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.97
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 63244544) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID63244544
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCc1ccsc1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H14N4O3S/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19)
InChIKeyUSSLLDQLMGECME-UHFFFAOYSA-N
XLogP0.97
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid (CID 63244544) is 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid is O=C(NCc1ccsc1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is USSLLDQLMGECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63244544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).