4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

C15H19N3O6 — CID 134298277

IUPAC4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCN1C(=O)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C15H19N3O6/c1-2-11(19)16-7-8-17(12(20)5-6-15(23)24)9-10-18-13(21)3-4-14(18)22/h2-4H,1,5-10H2,(H,16,19)(H,23,24)
InChIKeySUGJICAKGPHMSX-UHFFFAOYSA-N
MW337.33 g/mol
LogP-1.09
Rot. Bonds10

About 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 134298277) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID134298277
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCN1C(=O)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C15H19N3O6/c1-2-11(19)16-7-8-17(12(20)5-6-15(23)24)9-10-18-13(21)3-4-14(18)22/h2-4H,1,5-10H2,(H,16,19)(H,23,24)
InChIKeySUGJICAKGPHMSX-UHFFFAOYSA-N
XLogP-1.09
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-[2-(methylamino) ethyl]butanamide trifluoroacetate
CID 70980839
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide trifluoroacetate
CID 70981143
4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
(2,5-Dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
CID 58629999
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;pyrrolidine-2,5-dione
CID 66628189
4-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 77106255
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
CID 89054837
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 90457244
4-[3-(2,5-Dioxopyrrol-1-yl)propylsulfamoylamino]butanoic acid
CID 118423956
4-[3-(2,5-Dioxopyrrol-1-yl)propylsulfinamoylamino]butanoic acid
CID 118426386
4-[[1,3-Bis(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 124115510

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (CID 134298277) is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is C=CC(=O)NCCN(CCN1C(=O)C=CC1=O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is SUGJICAKGPHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-2-11(19)16-7-8-17(12(20)5-6-15(23)24)9-10-18-13(21)3-4-14(18)22/h2-4H,1,5-10H2,(H,16,19)(H,23,24).
What are the key properties of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 337.33 g/mol, XLogP of -1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).