3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid

C11H18N4O3 — CID 64524720

IUPAC3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C11H18N4O3/c1-3-15(7-8(2)10(16)17)11(18)14-6-9-12-4-5-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)(H,14,18)(H,16,17)
InChIKeyNCGVQGICHDDXDM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.66
Rot. Bonds6

About 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid

3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 64524720) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID64524720
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C11H18N4O3/c1-3-15(7-8(2)10(16)17)11(18)14-6-9-12-4-5-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)(H,14,18)(H,16,17)
InChIKeyNCGVQGICHDDXDM-UHFFFAOYSA-N
XLogP0.66
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498569
3-[ethyl-[(2-methylpyrazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 63303421
3-[ethyl-[(4-methyl-3-pyridinyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114957124
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854114
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
propan-2-yl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64530068
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[ethyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62852861
2-methylpropyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531064

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (CID 64524720) is 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCc1ncc[nH]1.
What is the InChIKey of 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is NCGVQGICHDDXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-15(7-8(2)10(16)17)11(18)14-6-9-12-4-5-13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 64524720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).