3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid

C10H13F3N4O3S — CID 106431450

IUPAC3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCSC(F)(F)F)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)21-2-1-15-9(20)17-7(8(18)19)3-6-4-14-5-16-6/h4-5,7H,1-3H2,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyUYEMFMJVKWZGSQ-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.96
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid (PubChem CID 106431450) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
PubChem CID106431450
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCSC(F)(F)F)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)21-2-1-15-9(20)17-7(8(18)19)3-6-4-14-5-16-6/h4-5,7H,1-3H2,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyUYEMFMJVKWZGSQ-UHFFFAOYSA-N
XLogP0.96
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
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(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid (CID 106431450) is 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid is O=C(NCCSC(F)(F)F)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is UYEMFMJVKWZGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c11-10(12,13)21-2-1-15-9(20)17-7(8(18)19)3-6-4-14-5-16-6/h4-5,7H,1-3H2,(H,14,16)(H,18,19)(H2,15,17,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.96, 7 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-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106431450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).