3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid

C12H18N4O3 — CID 76895478

IUPAC3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)C1CCCNC1
InChIInChI=1S/C12H18N4O3/c17-11(8-2-1-3-13-5-8)16-10(12(18)19)4-9-6-14-7-15-9/h6-8,10,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWRIMFBIKCOFNRA-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.48
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid (PubChem CID 76895478) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
PubChem CID76895478
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)C1CCCNC1
InChIInChI=1S/C12H18N4O3/c17-11(8-2-1-3-13-5-8)16-10(12(18)19)4-9-6-14-7-15-9/h6-8,10,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWRIMFBIKCOFNRA-UHFFFAOYSA-N
XLogP-0.48
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 76985665
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107864239
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-3-carboxamide
CID 65232091
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 158624728
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid (CID 76895478) is 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid is O=C(NC(Cc1cnc[nH]1)C(=O)O)C1CCCNC1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid?
The InChIKey is WRIMFBIKCOFNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-11(8-2-1-3-13-5-8)16-10(12(18)19)4-9-6-14-7-15-9/h6-8,10,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.48, 5 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-(piperidine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 76895478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).