2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C22H28N2O6 — CID 123403750

IUPAC2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CCC2)cc1
InChIInChI=1S/C22H28N2O6/c1-22(2)10-17(25)19(20(28)23-11-18(26)27)21(29)24(22)12-14-6-8-16(9-7-14)30-13-15-4-3-5-15/h6-9,15,19H,3-5,10-13H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyDXZBFDZYONGDCD-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.76
Rot. Bonds8

About 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123403750) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123403750
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CCC2)cc1
InChIInChI=1S/C22H28N2O6/c1-22(2)10-17(25)19(20(28)23-11-18(26)27)21(29)24(22)12-14-6-8-16(9-7-14)30-13-15-4-3-5-15/h6-9,15,19H,3-5,10-13H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyDXZBFDZYONGDCD-UHFFFAOYSA-N
XLogP1.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123232549
2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123614638
2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
CID 118177011
2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123912353
1-[[4-(cyclobutylmethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930778
2-[[4-(cyclopropylmethoxy)benzoyl]amino]acetic acid
CID 66812671
2-[[(2S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-[(dimethylamino)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177246
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123403750) is 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is CC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OCC2CCC2)cc1.
What is the InChIKey of 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is DXZBFDZYONGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2)10-17(25)19(20(28)23-11-18(26)27)21(29)24(22)12-14-6-8-16(9-7-14)30-13-15-4-3-5-15/h6-9,15,19H,3-5,10-13H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123403750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).