tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C18H24N2O4 — CID 159945708

IUPACtert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCc1ccc2c(c1)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H24N2O4/c1-11-5-6-13-12(9-11)10-20(17(13)23)14(16(19)22)7-8-15(21)24-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3,(H2,19,22)
InChIKeyTYNCQIZJJOGHFV-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.93
Rot. Bonds5

About tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 159945708) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID159945708
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCc1ccc2c(c1)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H24N2O4/c1-11-5-6-13-12(9-11)10-20(17(13)23)14(16(19)22)7-8-15(21)24-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3,(H2,19,22)
InChIKeyTYNCQIZJJOGHFV-UHFFFAOYSA-N
XLogP1.93
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 146502271
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 159945708) is tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is Cc1ccc2c(c1)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O.
What is the InChIKey of tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is TYNCQIZJJOGHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-5-6-13-12(9-11)10-20(17(13)23)14(16(19)22)7-8-15(21)24-18(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3,(H2,19,22).
What are the key properties of tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 332.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 159945708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).