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

C11H16N4O4 — CID 118534669

IUPAC3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
SMILESCC(=O)CCNC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-7(16)2-3-13-11(19)15-9(10(17)18)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,17,18)(H2,13,15,19)
InChIKeyRJVPBUTWZPJSED-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.32
Rot. Bonds7

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

3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid (PubChem CID 118534669) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
PubChem CID118534669
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
SMILESCC(=O)CCNC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-7(16)2-3-13-11(19)15-9(10(17)18)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,17,18)(H2,13,15,19)
InChIKeyRJVPBUTWZPJSED-UHFFFAOYSA-N
XLogP-0.32
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191581
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid (CID 118534669) is 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid is CC(=O)CCNC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid?
The InChIKey is RJVPBUTWZPJSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7(16)2-3-13-11(19)15-9(10(17)18)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,17,18)(H2,13,15,19).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 118534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).