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

C11H19N3O2 — CID 62852079

IUPAC3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nccn1C)CC(C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-14(7-9(2)11(15)16)8-10-12-5-6-13(10)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyAUVCMLQDXQCCHJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.96
Rot. Bonds6

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

3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid (PubChem CID 62852079) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
PubChem CID62852079
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1nccn1C)CC(C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-14(7-9(2)11(15)16)8-10-12-5-6-13(10)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyAUVCMLQDXQCCHJ-UHFFFAOYSA-N
XLogP0.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854114
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79277151
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62852980
(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 78923453
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 55144045
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 114527980

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid (CID 62852079) is 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid is CCN(Cc1nccn1C)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is AUVCMLQDXQCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-14(7-9(2)11(15)16)8-10-12-5-6-13(10)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 225.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62852079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).