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

C11H18N4O3 — CID 65231716

IUPAC3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C11H18N4O3/c1-11(2,5-9(16)17)15-10(18)13-4-3-8-6-12-7-14-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyQKLRRRDGYCFKCA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.50
Rot. Bonds6

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

3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 65231716) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID65231716
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C11H18N4O3/c1-11(2,5-9(16)17)15-10(18)13-4-3-8-6-12-7-14-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyQKLRRRDGYCFKCA-UHFFFAOYSA-N
XLogP0.50
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65232349
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
ethyl 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]acetate
CID 65231536
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
CID 126647448
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 82849089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 65231716) is 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is QKLRRRDGYCFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,5-9(16)17)15-10(18)13-4-3-8-6-12-7-14-8/h6-7H,3-5H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 65231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).