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

C13H20N4O3 — CID 76985665

IUPAC2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCC(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c14-9-3-1-2-8(4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h6-9,11H,1-5,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyGOSCWAHLNJOYEE-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.04
Rot. Bonds5

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

2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 76985665) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID76985665
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCC(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c14-9-3-1-2-8(4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h6-9,11H,1-5,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyGOSCWAHLNJOYEE-UHFFFAOYSA-N
XLogP0.04
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.04
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
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3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
CID 76895478
(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 158624728
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
CID 104894315
(2S)-2-[(4-aminooxolane-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66236866
3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107864239
(2R)-2-[(4-aminooxolane-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894520

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 76985665) is 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is NC1CCCC(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1.
What is the InChIKey of 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GOSCWAHLNJOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-9-3-1-2-8(4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h6-9,11H,1-5,14H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 76985665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).