3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid

C11H19N3O2 — CID 62350091

IUPAC3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(Cn1cnc(C)c1C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-5-12-10(11(15)16)6-14-7-13-8(2)9(14)3/h7,10,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyGDHJKCFUFDRCLV-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.95
Rot. Bonds6

About 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid

3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid (PubChem CID 62350091) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid
PubChem CID62350091
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(Cn1cnc(C)c1C)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-4-5-12-10(11(15)16)6-14-7-13-8(2)9(14)3/h7,10,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyGDHJKCFUFDRCLV-UHFFFAOYSA-N
XLogP0.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-Dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63074786
2-(4,5-Dimethylimidazol-1-yl)-2-fluoroacetic acid
CID 81297608
3-(4,5-dimethyl-1H-imidazol-1-yl)-2,2-difluoropropanoic acid
CID 165464039
4,5-Dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid
CID 5256691
3-(4,5-dimethyl-1H-imidazol-1-yl)propanoic acid
CID 25220399
(4,5-Dimethyl-imidazol-1-YL)-acetic acid
CID 45082086
2-(4,5-dimethylimidazol-1-yl)-N-propan-2-ylacetamide
CID 53776483
2-(4,5-dimethylimidazol-1-yl)-N-ethylpropanamide
CID 57255955
2-(4,5-Dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde
CID 57257863
5-(Butylamino)-3-ethylimidazole-4-carboxylic acid
CID 67820554
2,3-Diethyl-5-(propylamino)imidazole-4-carboxylic acid
CID 141222067
2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid
CID 156719157

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid (CID 62350091) is 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid is CCCNC(Cn1cnc(C)c1C)C(=O)O.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid?
The InChIKey is GDHJKCFUFDRCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-5-12-10(11(15)16)6-14-7-13-8(2)9(14)3/h7,10,12H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid?
3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 62350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).