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

C11H19N3O2 — CID 62852980

IUPAC3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(CCn1ccnc1)CC(C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-3-13(8-10(2)11(15)16)6-7-14-5-4-12-9-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyCPEJYPBRFDZUHM-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.93
Rot. Bonds7

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

3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid (PubChem CID 62852980) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
PubChem CID62852980
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(CCn1ccnc1)CC(C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-3-13(8-10(2)11(15)16)6-7-14-5-4-12-9-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyCPEJYPBRFDZUHM-UHFFFAOYSA-N
XLogP0.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-imidazol-1-ylpropyl(pentanoyl)amino]-2-methylpropanoic acid
CID 82323590
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726
3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid
CID 82326260
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 55123109
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
carbonic acid;1-(3-methylpentyl)imidazole
CID 175400753
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid (CID 62852980) is 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid is CCN(CCn1ccnc1)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid?
The InChIKey is CPEJYPBRFDZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-13(8-10(2)11(15)16)6-7-14-5-4-12-9-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid?
3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid has a molecular weight of 225.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62852980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).