3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid

C14H22N4O3 — CID 76937405

IUPAC3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
SMILESO=C(CCC1CCNCC1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c19-13(2-1-10-3-5-15-6-4-10)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyGPJYFDNDQJKCPX-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.30
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid (PubChem CID 76937405) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
PubChem CID76937405
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
SMILESO=C(CCC1CCNCC1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c19-13(2-1-10-3-5-15-6-4-10)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyGPJYFDNDQJKCPX-UHFFFAOYSA-N
XLogP0.30
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(2-pyrrolidin-3-ylacetyl)amino]propanoic acid
CID 104894472
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 64610178
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 104894153
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
3-hydroxy-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 55049718
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18396850

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid (CID 76937405) is 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid is O=C(CCC1CCNCC1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid?
The InChIKey is GPJYFDNDQJKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c19-13(2-1-10-3-5-15-6-4-10)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12,15H,1-7H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 76937405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).