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

C22H22N2O5 — CID 119201378

IUPAC4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c25-19-13-17(22(29)24-19)12-14-6-8-16(9-7-14)21(28)23-18(10-11-20(26)27)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,28)(H,26,27)(H,24,25,29)
InChIKeyBKJPDZMFUXAARC-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.23
Rot. Bonds8

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

4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 119201378) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID119201378
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c25-19-13-17(22(29)24-19)12-14-6-8-16(9-7-14)21(28)23-18(10-11-20(26)27)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,28)(H,26,27)(H,24,25,29)
InChIKeyBKJPDZMFUXAARC-UHFFFAOYSA-N
XLogP2.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 119607207
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
CID 119201245
4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]-N-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 98184882
N-[2-(cycloheptylamino)ethyl]-4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 119620286
(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid
CID 99644152
4-[(2,5-dioxopyrrolidin-3-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide
CID 120553759
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
4-(hydroxymethyl)-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63182295
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]indolizine-2-carboxamide
CID 98201350
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid (CID 119201378) is 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)c1ccc(CC2CC(=O)NC2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is BKJPDZMFUXAARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-19-13-17(22(29)24-19)12-14-6-8-16(9-7-14)21(28)23-18(10-11-20(26)27)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,28)(H,26,27)(H,24,25,29).
What are the key properties of 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).