tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate

C22H31N3O4 — CID 174272915

IUPACtert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCCCC3)ccc2C1=O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-19(26)10-9-18(20(23)27)25-14-15-13-16(7-8-17(15)21(25)28)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H2,23,27)/t18-/m0/s1
InChIKeyUHMVSFLYULJZHD-SFHVURJKSA-N
MW401.51 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate

tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate (PubChem CID 174272915) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
PubChem CID174272915
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCCCC3)ccc2C1=O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-19(26)10-9-18(20(23)27)25-14-15-13-16(7-8-17(15)21(25)28)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H2,23,27)/t18-/m0/s1
InChIKeyUHMVSFLYULJZHD-SFHVURJKSA-N
XLogP2.61
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
CID 159568242
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
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
methyl (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171070285
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174224657
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate (CID 174272915) is tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(N3CCCCC3)ccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate?
The InChIKey is UHMVSFLYULJZHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-19(26)10-9-18(20(23)27)25-14-15-13-16(7-8-17(15)21(25)28)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H2,23,27)/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate?
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate has a molecular weight of 401.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate is sourced from PubChem (CID 174272915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).