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

C22H22N2O5 — CID 123809168

IUPAC2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H22N2O5/c25-18-10-11-24(22(29)20(18)21(28)23-13-19(26)27)14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-9,20H,10-14H2,(H,23,28)(H,26,27)
InChIKeyIRSWWXZALZUNCM-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.40
Rot. Bonds7

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

2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123809168) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123809168
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H22N2O5/c25-18-10-11-24(22(29)20(18)21(28)23-13-19(26)27)14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-9,20H,10-14H2,(H,23,28)(H,26,27)
InChIKeyIRSWWXZALZUNCM-UHFFFAOYSA-N
XLogP1.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123398814
2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[[6-(3-chlorophenoxy)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123280608
2-[[2,4-dioxo-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123432227
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624
2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123809168) is 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Cc3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is IRSWWXZALZUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-18-10-11-24(22(29)20(18)21(28)23-13-19(26)27)14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-9,20H,10-14H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123809168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).