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

C12H18N4O3 — CID 61182505

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCCCC1
InChIInChI=1S/C12H18N4O3/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-4-2-1-3-5-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyPXJXOWQLSNYVFE-JTQLQIEISA-N
MW266.30 g/mol
LogP0.60
Rot. Bonds4

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

(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid (PubChem CID 61182505) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
PubChem CID61182505
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCCCC1
InChIInChI=1S/C12H18N4O3/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-4-2-1-3-5-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyPXJXOWQLSNYVFE-JTQLQIEISA-N
XLogP0.60
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
3-(1H-imidazol-5-yl)-2-(piperidin-1-ylcarbamoylamino)propanoic acid
CID 83020220
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895317
(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62063812
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104874838

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid (CID 61182505) is (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCCCC1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid?
The InChIKey is PXJXOWQLSNYVFE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O3/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-4-2-1-3-5-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid is sourced from PubChem (CID 61182505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).