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

C21H18Cl2N2O5 — CID 123340080

IUPAC2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1=O
InChIInChI=1S/C21H18Cl2N2O5/c22-15-6-5-14(9-16(15)23)13-3-1-12(2-4-13)11-25-8-7-17(26)19(21(25)30)20(29)24-10-18(27)28/h1-6,9,19H,7-8,10-11H2,(H,24,29)(H,27,28)
InChIKeyXJZVCAHGEFEMPP-UHFFFAOYSA-N
MW449.29 g/mol
LogP2.78
Rot. Bonds6

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

2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123340080) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123340080
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Name2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1=O
InChIInChI=1S/C21H18Cl2N2O5/c22-15-6-5-14(9-16(15)23)13-3-1-12(2-4-13)11-25-8-7-17(26)19(21(25)30)20(29)24-10-18(27)28/h1-6,9,19H,7-8,10-11H2,(H,24,29)(H,27,28)
InChIKeyXJZVCAHGEFEMPP-UHFFFAOYSA-N
XLogP2.78
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 52.78
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
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123398814
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
CID 123895942
2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088
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-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123340080) is 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1=O.
What is the InChIKey of 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is XJZVCAHGEFEMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5/c22-15-6-5-14(9-16(15)23)13-3-1-12(2-4-13)11-25-8-7-17(26)19(21(25)30)20(29)24-10-18(27)28/h1-6,9,19H,7-8,10-11H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 449.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123340080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).