2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid

C24H23N3O6 — CID 166425955

IUPAC2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H23N3O6/c28-20-9-8-19(22(31)25-20)27-13-17-12-16(6-7-18(17)24(27)33)23(32)26(14-21(29)30)11-10-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,29,30)(H,25,28,31)
InChIKeyYNMXQFUSHIPHMX-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.22
Rot. Bonds7

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 166425955) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid
PubChem CID166425955
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H23N3O6/c28-20-9-8-19(22(31)25-20)27-13-17-12-16(6-7-18(17)24(27)33)23(32)26(14-21(29)30)11-10-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,29,30)(H,25,28,31)
InChIKeyYNMXQFUSHIPHMX-UHFFFAOYSA-N
XLogP1.22
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 166425969
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
N-(1,3-benzodioxol-4-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)-N-ethyl-1-oxo-3H-isoindole-5-carboxamide
CID 166425679
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid (CID 166425955) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is YNMXQFUSHIPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-20-9-8-19(22(31)25-20)27-13-17-12-16(6-7-18(17)24(27)33)23(32)26(14-21(29)30)11-10-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,29,30)(H,25,28,31).
What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 449.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 166425955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).