2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H17N3O3 — CID 107864176

IUPAC2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC1CCC1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O3/c16-11(4-8-2-1-3-8)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,1-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXNTQPFJYJIQUAG-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.71
Rot. Bonds6

About 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107864176) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107864176
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CC1CCC1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O3/c16-11(4-8-2-1-3-8)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,1-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXNTQPFJYJIQUAG-UHFFFAOYSA-N
XLogP0.71
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
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(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 76985665
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107864176) is 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CC1CCC1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XNTQPFJYJIQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11(4-8-2-1-3-8)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,1-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107864176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).