(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid

C18H20N2O5 — CID 120693039

IUPAC(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-2-3-4-14(18(24)25)19-16(22)12-7-5-11(6-8-12)9-13-10-15(21)20-17(13)23/h2-3,5-8,13-14H,4,9-10H2,1H3,(H,19,22)(H,24,25)(H,20,21,23)/b3-2+
InChIKeyAIQYSXGPACKUJX-NSCUHMNNSA-N
MW344.37 g/mol
LogP1.04
Rot. Bonds7

About (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid

(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid (PubChem CID 120693039) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid
PubChem CID120693039
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-2-3-4-14(18(24)25)19-16(22)12-7-5-11(6-8-12)9-13-10-15(21)20-17(13)23/h2-3,5-8,13-14H,4,9-10H2,1H3,(H,19,22)(H,24,25)(H,20,21,23)/b3-2+
InChIKeyAIQYSXGPACKUJX-NSCUHMNNSA-N
XLogP1.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
CID 119201378
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
CID 120693628
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 119607207
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
4-[(2,5-dioxopyrrolidin-3-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide
CID 120553759
4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 98184882

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid (CID 120693039) is (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The InChIKey is AIQYSXGPACKUJX-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-3-4-14(18(24)25)19-16(22)12-7-5-11(6-8-12)9-13-10-15(21)20-17(13)23/h2-3,5-8,13-14H,4,9-10H2,1H3,(H,19,22)(H,24,25)(H,20,21,23)/b3-2+.
What are the key properties of (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid?
(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).