2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid

C14H24N4O3 — CID 107474702

IUPAC2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1ncc[nH]1
InChIInChI=1S/C14H24N4O3/c1-9(11-15-5-6-16-11)18-13(21)17-8-10(12(19)20)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyAPGBSDKUEPROQJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.91
Rot. Bonds6

About 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474702) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474702
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1ncc[nH]1
InChIInChI=1S/C14H24N4O3/c1-9(11-15-5-6-16-11)18-13(21)17-8-10(12(19)20)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyAPGBSDKUEPROQJ-UHFFFAOYSA-N
XLogP1.91
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474465
4,4-dimethyl-2-[[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106215800
3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114899046
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474413
6-[[(1R)-1-(1H-imidazol-2-yl)ethyl]amino]-6-oxohexanoic acid
CID 146109150
1-[1-(1H-imidazol-2-yl)ethyl]-3-(2-methylpropyl)thiourea
CID 116510320
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474717
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 167887556
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65224155

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107474702) is 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid is CC(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1ncc[nH]1.
What is the InChIKey of 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is APGBSDKUEPROQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9(11-15-5-6-16-11)18-13(21)17-8-10(12(19)20)7-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-imidazol-2-yl)ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).