4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

C14H16N2O6 — CID 146416059

IUPAC4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CC(CCC(=O)O)N1C(=O)C=CC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C14H16N2O6/c1-15(11(18)3-2-8-17)9-10(4-7-14(21)22)16-12(19)5-6-13(16)20/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,21,22)/b3-2-
InChIKeyUBGSAUOTRYVKDS-IHWYPQMZSA-N
MW308.29 g/mol
LogP-0.64
Rot. Bonds8

About 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (PubChem CID 146416059) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
PubChem CID146416059
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CC(CCC(=O)O)N1C(=O)C=CC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C14H16N2O6/c1-15(11(18)3-2-8-17)9-10(4-7-14(21)22)16-12(19)5-6-13(16)20/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,21,22)/b3-2-
InChIKeyUBGSAUOTRYVKDS-IHWYPQMZSA-N
XLogP-0.64
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,5-Bis(2,5-dioxopyrrol-1-yl)pentanoic acid
CID 77106052
Butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
CID 118547249
5-(2,5-dioxopyrrol-1-yl)-4-(5-oxo-2H-pyrrol-1-yl)pentanoic acid
CID 118674061
5-(2,5-Dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid
CID 123537600
5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
CID 130374450
5-(2,6-dioxo-3H-pyridin-1-yl)-4-(2,5-dioxopyrrol-1-yl)pentanoic acid
CID 144672918
5-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentanoic acid
CID 144672923
5-(2,5-dioxopyrrol-1-yl)-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
CID 146416061
4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
CID 146416062
5-(2,5-Dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)pentanoic acid
CID 146416246
(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid
CID 150438988
5-(2,5-Dioxopyrrol-1-yl)pentanoic acid;ethanol
CID 175505485

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (CID 146416059) is 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is CN(CC(CCC(=O)O)N1C(=O)C=CC1=O)C(=O)/C=C\C=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The InChIKey is UBGSAUOTRYVKDS-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-15(11(18)3-2-8-17)9-10(4-7-14(21)22)16-12(19)5-6-13(16)20/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,21,22)/b3-2-.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid has a molecular weight of 308.29 g/mol, XLogP of -0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 146416059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).