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

C13H20N4O3 — CID 61209208

IUPAC2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC1CCCN1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-2-10-4-3-5-17(10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyWXERLOPAWFJNDX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.99
Rot. Bonds5

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

2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 61209208) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID61209208
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC1CCCN1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-2-10-4-3-5-17(10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyWXERLOPAWFJNDX-UHFFFAOYSA-N
XLogP0.99
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
(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
(2R)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 104895259
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
(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-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021229
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 61209208) is 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC1CCCN1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WXERLOPAWFJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-10-4-3-5-17(10)13(20)16-11(12(18)19)6-9-7-14-8-15-9/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,16,20)(H,18,19).
What are the key properties of 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 61209208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).