2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C21H21N3O5 — CID 123398814

IUPAC2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C21H21N3O5/c1-13-2-5-15(6-3-13)16-7-4-14(10-22-16)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)
InChIKeyDPCASOOXYMDAKR-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.18
Rot. Bonds6

About 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123398814) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123398814
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C21H21N3O5/c1-13-2-5-15(6-3-13)16-7-4-14(10-22-16)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)
InChIKeyDPCASOOXYMDAKR-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-[[6-(4-methylphenyl)-3-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

Related Compounds

2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
CID 123895942
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[6-(3-chlorophenoxy)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123280608
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[2,4-dioxo-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123432227
2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid
CID 123192275
2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123398814) is 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is Cc1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1.
What is the InChIKey of 2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is DPCASOOXYMDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-2-5-15(6-3-13)16-7-4-14(10-22-16)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-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[6-(4-methylphenyl)-3-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-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123398814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).