2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H22N4O3 — CID 107864278

IUPAC2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c1-9-4-3-5-10(2)18(9)14(21)17-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9-,10+,12?
InChIKeyDMWPDVZKIJNWKP-DHHPTOIESA-N
MW294.36 g/mol
LogP1.38
Rot. Bonds4

About 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107864278) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107864278
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c1-9-4-3-5-10(2)18(9)14(21)17-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9-,10+,12?
InChIKeyDMWPDVZKIJNWKP-DHHPTOIESA-N
XLogP1.38
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895316
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208
(2R)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 104895259
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 63279588

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107864278) is 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@@H]1CCC[C@H](C)N1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is DMWPDVZKIJNWKP-DHHPTOIESA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-4-3-5-10(2)18(9)14(21)17-12(13(19)20)6-11-7-15-8-16-11/h7-10,12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9-,10+,12?.
What are the key properties of 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107864278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).