2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C21H21N3O5 — CID 123220088

IUPAC2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)nc2)cc1
InChIInChI=1S/C21H21N3O5/c1-13-2-4-14(5-3-13)15-6-7-16(22-10-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,19H,8-9,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyZQDQHBXNURZUHU-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.18
Rot. Bonds6

About 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123220088) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123220088
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)nc2)cc1
InChIInChI=1S/C21H21N3O5/c1-13-2-4-14(5-3-13)15-6-7-16(22-10-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,19H,8-9,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyZQDQHBXNURZUHU-UHFFFAOYSA-N
XLogP1.18
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123220088) is 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is Cc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)nc2)cc1.
What is the InChIKey of 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is ZQDQHBXNURZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-2-4-14(5-3-13)15-6-7-16(22-10-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,19H,8-9,11-12H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123220088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).