4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate

C28H33NO6 — CID 70070887

IUPAC4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
SMILESCC(C)CC(C(=O)OC(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H33NO6/c1-18(2)15-22(27(33)35-28(3,4)5)23(26(32)34-17-19-11-7-6-8-12-19)16-29-24(30)20-13-9-10-14-21(20)25(29)31/h6-14,18,22-23H,15-17H2,1-5H3
InChIKeyIEVLYUDPUXBMLP-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.65
Rot. Bonds9

About 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate

4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate (PubChem CID 70070887) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
PubChem CID70070887
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
SMILESCC(C)CC(C(=O)OC(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C28H33NO6/c1-18(2)15-22(27(33)35-28(3,4)5)23(26(32)34-17-19-11-7-6-8-12-19)16-29-24(30)20-13-9-10-14-21(20)25(29)31/h6-14,18,22-23H,15-17H2,1-5H3
InChIKeyIEVLYUDPUXBMLP-UHFFFAOYSA-N
XLogP4.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate (CID 70070887) is 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate is CC(C)CC(C(=O)OC(C)(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate?
The InChIKey is IEVLYUDPUXBMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-18(2)15-22(27(33)35-28(3,4)5)23(26(32)34-17-19-11-7-6-8-12-19)16-29-24(30)20-13-9-10-14-21(20)25(29)31/h6-14,18,22-23H,15-17H2,1-5H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate?
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate has a molecular weight of 479.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 70070887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).