(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

C14H18N2O7 — CID 146387476

IUPAC(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O7/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21)/b8-5-
InChIKeyOGSFYIKYVPECAJ-YVMONPNESA-N
MW326.31 g/mol
LogP-0.09
Rot. Bonds9

About (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (PubChem CID 146387476) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
PubChem CID146387476
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O7/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21)/b8-5-
InChIKeyOGSFYIKYVPECAJ-YVMONPNESA-N
XLogP-0.09
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)prop-2-enamide
CID 2762590
(2,5-Dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 23290647
[(4-Amino-4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 24763224
4-(((4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)cyclohexyl)methyl)amino)-4-oxobut-2-enoic acid
CID 56650174
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 67280080
(2,5-Dioxopyrrolidin-1-yl) 8-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]octanoate
CID 87617279
4-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxyamino]-4-oxobutanoic acid
CID 88038807
(2,5-Dioxopyrrolidin-1-yl) 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoate
CID 90047445
(2,5-dioxopyrrolidin-1-yl) 6-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoate
CID 118475763
(2,5-dioxopyrrolidin-1-yl) 6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoate
CID 130469267

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid (CID 146387476) is (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OGSFYIKYVPECAJ-YVMONPNESA-N. The full InChI is InChI=1S/C14H18N2O7/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21)/b8-5-.
What are the key properties of (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 326.31 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 146387476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).