3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid

C17H20N2O5 — CID 177468774

IUPAC3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C/c2[nH]c(COO)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C17H20N2O5/c1-4-11-9(2)14(19-17(11)22)7-13-10(3)12(5-6-16(20)21)15(18-13)8-24-23/h4,7,18,23H,1,5-6,8H2,2-3H3,(H,19,22)(H,20,21)/b14-7-
InChIKeyKIRZPQBODDMNRY-AUWJEWJLSA-N
MW332.36 g/mol
LogP2.30
Rot. Bonds7

About 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 177468774) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID177468774
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C/c2[nH]c(COO)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C17H20N2O5/c1-4-11-9(2)14(19-17(11)22)7-13-10(3)12(5-6-16(20)21)15(18-13)8-24-23/h4,7,18,23H,1,5-6,8H2,2-3H3,(H,19,22)(H,20,21)/b14-7-
InChIKeyKIRZPQBODDMNRY-AUWJEWJLSA-N
XLogP2.30
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dihydrochloride
CID 127253083
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 6508737
2-aminopropanoic acid;3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 70180955
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 154815641
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 134814229
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid;hydrogen peroxide
CID 173397116
3-[2-[[3-(2-carboxylatoethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 7067843
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 122197574
5-[(Z)-[(5E)-4-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methylpyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-olate
CID 71571528
(2S,3S,4S,5R,6R)-4-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylic acid
CID 134820149
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-methylidenepyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 58612463
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 69304975

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 177468774) is 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C/c2[nH]c(COO)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is KIRZPQBODDMNRY-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-11-9(2)14(19-17(11)22)7-13-10(3)12(5-6-16(20)21)15(18-13)8-24-23/h4,7,18,23H,1,5-6,8H2,2-3H3,(H,19,22)(H,20,21)/b14-7-.
What are the key properties of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 177468774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).