(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid

C17H16N2O6 — CID 17362362

IUPAC(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C17H16N2O6/c20-14(5-6-15(21)22)18-10-3-4-12-13(8-10)17(24)19(16(12)23)9-11-2-1-7-25-11/h3-6,8,11H,1-2,7,9H2,(H,18,20)(H,21,22)/b6-5+
InChIKeyCOGJAUGNWCEHSK-AATRIKPKSA-N
MW344.32 g/mol
LogP1.04
Rot. Bonds5

About (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 17362362) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
PubChem CID17362362
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C17H16N2O6/c20-14(5-6-15(21)22)18-10-3-4-12-13(8-10)17(24)19(16(12)23)9-11-2-1-7-25-11/h3-6,8,11H,1-2,7,9H2,(H,18,20)(H,21,22)/b6-5+
InChIKeyCOGJAUGNWCEHSK-AATRIKPKSA-N
XLogP1.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.04
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'}

Analyze (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362294
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
3-cyclohexyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]propanamide
CID 17362217
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-phenylethylsulfanyl)acetamide
CID 17362378
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
5-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 17296711
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid (CID 17362362) is (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is COGJAUGNWCEHSK-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-14(5-6-15(21)22)18-10-3-4-12-13(8-10)17(24)19(16(12)23)9-11-2-1-7-25-11/h3-6,8,11H,1-2,7,9H2,(H,18,20)(H,21,22)/b6-5+.
What are the key properties of (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 344.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17362362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).