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

C25H28N2O5 — CID 123354299

IUPAC2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-27-13-12-20(28)22(24(27)32)23(31)26-14-21(29)30/h4-11,22H,12-15H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyRFCAIWIHIWCOLN-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.77
Rot. Bonds6

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

2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123354299) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123354299
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-27-13-12-20(28)22(24(27)32)23(31)26-14-21(29)30/h4-11,22H,12-15H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyRFCAIWIHIWCOLN-UHFFFAOYSA-N
XLogP2.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.77
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-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
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-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123398814
2-[[2,4-dioxo-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123432227
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-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123580714

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123354299) is 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is CC(C)(C)c1ccc(-c2ccc(CN3CCC(=O)C(C(=O)NCC(=O)O)C3=O)cc2)cc1.
What is the InChIKey of 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is RFCAIWIHIWCOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15-27-13-12-20(28)22(24(27)32)23(31)26-14-21(29)30/h4-11,22H,12-15H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 436.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123354299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).