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

C13H20N4O4 — CID 107864272

IUPAC3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
SMILESC=C(C)COCCNC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-9(2)7-21-4-3-15-13(20)17-11(12(18)19)5-10-6-14-8-16-10/h6,8,11H,1,3-5,7H2,2H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyHZBPLTRILJNEOU-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.30
Rot. Bonds9

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

3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 107864272) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
PubChem CID107864272
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
SMILESC=C(C)COCCNC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-9(2)7-21-4-3-15-13(20)17-11(12(18)19)5-10-6-14-8-16-10/h6,8,11H,1,3-5,7H2,2H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyHZBPLTRILJNEOU-UHFFFAOYSA-N
XLogP0.30
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
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(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
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(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid (CID 107864272) is 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid is C=C(C)COCCNC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is HZBPLTRILJNEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-9(2)7-21-4-3-15-13(20)17-11(12(18)19)5-10-6-14-8-16-10/h6,8,11H,1,3-5,7H2,2H3,(H,14,16)(H,18,19)(H2,15,17,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.30, 9 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-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 107864272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).