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

C12H16N6O3 — CID 65231297

IUPAC3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCc1cnc[nH]1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N6O3/c19-11(20)10(3-9-5-14-7-17-9)18-12(21)15-2-1-8-4-13-6-16-8/h4-7,10H,1-3H2,(H,13,16)(H,14,17)(H,19,20)(H2,15,18,21)
InChIKeyKKVSZEQSXSOUNJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.33
Rot. Bonds7

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

3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 65231297) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID65231297
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCc1cnc[nH]1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N6O3/c19-11(20)10(3-9-5-14-7-17-9)18-12(21)15-2-1-8-4-13-6-16-8/h4-7,10H,1-3H2,(H,13,16)(H,14,17)(H,19,20)(H2,15,18,21)
InChIKeyKKVSZEQSXSOUNJ-UHFFFAOYSA-N
XLogP-0.33
TPSA135.79 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
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(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
(2R)-3-(1H-imidazol-5-yl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106404601
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(2S)-5-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 65231156
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 65231297) is 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid is O=C(NCCc1cnc[nH]1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is KKVSZEQSXSOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c19-11(20)10(3-9-5-14-7-17-9)18-12(21)15-2-1-8-4-13-6-16-8/h4-7,10H,1-3H2,(H,13,16)(H,14,17)(H,19,20)(H2,15,18,21).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 292.30 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 65231297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).