2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C13H21N5O3 — CID 61408332

IUPAC2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCCC1NC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h6-7,9-11H,1-5,14H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQKNAKWHTFKWOBW-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.03
Rot. Bonds5

About 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 61408332) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID61408332
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCCC1NC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h6-7,9-11H,1-5,14H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQKNAKWHTFKWOBW-UHFFFAOYSA-N
XLogP-0.03
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
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3-(1H-imidazol-5-yl)-2-[(4-methylcyclohexyl)carbamoylamino]propanoic acid
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(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-(thiane-2-carbonylamino)propanoic acid
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(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[(3-aminocyclohexanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 76985665
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 104895131
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 61408332) is 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is NC1CCCCC1NC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is QKNAKWHTFKWOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h6-7,9-11H,1-5,14H2,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 295.34 g/mol, XLogP of -0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 61408332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).