3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid

C9H15N3O2 — CID 84758753

IUPAC3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-2-12(4-3-9(13)14)6-8-5-10-7-11-8/h5,7H,2-4,6H2,1H3,(H,10,11)(H,13,14)
InChIKeySXKHBXBMVLNZEF-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.71
Rot. Bonds6

About 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid

3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid (PubChem CID 84758753) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid
PubChem CID84758753
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-2-12(4-3-9(13)14)6-8-5-10-7-11-8/h5,7H,2-4,6H2,1H3,(H,10,11)(H,13,14)
InChIKeySXKHBXBMVLNZEF-UHFFFAOYSA-N
XLogP0.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
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CID 118011725
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CID 79161079
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
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CID 167242338
3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105703
2-[1H-imidazol-5-ylmethyl(2-methoxyethyl)amino]ethanol
CID 115882703
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
3-[ethyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
CID 61009223
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
N,N-diethylethanamine;1H-imidazole-5-carboxamide
CID 68977310

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid (CID 84758753) is 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid is CCN(CCC(=O)O)Cc1cnc[nH]1.
What is the InChIKey of 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid?
The InChIKey is SXKHBXBMVLNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-12(4-3-9(13)14)6-8-5-10-7-11-8/h5,7H,2-4,6H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid?
3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 84758753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).