3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid

C13H22N4O3 — CID 106330520

IUPAC3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
SMILESCCC(C)(CC)NC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-13(3,5-2)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyTXUHHJSDERWBBS-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.28
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid (PubChem CID 106330520) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
PubChem CID106330520
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
SMILESCCC(C)(CC)NC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-13(3,5-2)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyTXUHHJSDERWBBS-UHFFFAOYSA-N
XLogP1.28
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 63844265
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864266
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191581
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid (CID 106330520) is 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid is CCC(C)(CC)NC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid?
The InChIKey is TXUHHJSDERWBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-13(3,5-2)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106330520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).