3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid

C13H22N4O3 — CID 62854114

IUPAC3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCc1nccn1C
InChIInChI=1S/C13H22N4O3/c1-4-17(9-10(2)12(18)19)13(20)15-6-5-11-14-7-8-16(11)3/h7-8,10H,4-6,9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyCFJFSOYLOUHTSH-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.71
Rot. Bonds7

About 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62854114) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62854114
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCc1nccn1C
InChIInChI=1S/C13H22N4O3/c1-4-17(9-10(2)12(18)19)13(20)15-6-5-11-14-7-8-16(11)3/h7-8,10H,4-6,9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyCFJFSOYLOUHTSH-UHFFFAOYSA-N
XLogP0.71
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
3-[ethyl-[(2-methylpyrazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 63303421
2-(butan-2-ylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 61210159
3-[ethyl-[2-(3-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851250
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 61215314
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
1-ethyl-1-[(1-methylimidazol-2-yl)methyl]-3-(2-pyrrol-1-ylethyl)urea;formic acid
CID 154909219

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 62854114) is 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCc1nccn1C.
What is the InChIKey of 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is CFJFSOYLOUHTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-17(9-10(2)12(18)19)13(20)15-6-5-11-14-7-8-16(11)3/h7-8,10H,4-6,9H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).