tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate

C20H26N2O5 — CID 134579368

IUPACtert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
SMILESC=CCOc1cccc2c1CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C20H26N2O5/c1-5-11-26-16-8-6-7-13-14(16)12-22(19(13)25)15(18(21)24)9-10-17(23)27-20(2,3)4/h5-8,15H,1,9-12H2,2-4H3,(H2,21,24)/t15-/m0/s1
InChIKeyGYFNOGGQVQGVNJ-HNNXBMFYSA-N
MW374.44 g/mol
LogP2.18
Rot. Bonds8

About tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate

tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate (PubChem CID 134579368) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
PubChem CID134579368
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
SMILESC=CCOc1cccc2c1CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C20H26N2O5/c1-5-11-26-16-8-6-7-13-14(16)12-22(19(13)25)15(18(21)24)9-10-17(23)27-20(2,3)4/h5-8,15H,1,9-12H2,2-4H3,(H2,21,24)/t15-/m0/s1
InChIKeyGYFNOGGQVQGVNJ-HNNXBMFYSA-N
XLogP2.18
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 153367630
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
methyl 5-amino-4-[7-[[3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334124
3-prop-2-enoxypropyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146526520
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane
CID 142516207
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[7-[[4-[1-(4-cyano-2-fluorophenyl)piperidin-4-yl]sulfanylphenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 168858820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate (CID 134579368) is tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate is C=CCOc1cccc2c1CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.
What is the InChIKey of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate?
The InChIKey is GYFNOGGQVQGVNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-5-11-26-16-8-6-7-13-14(16)12-22(19(13)25)15(18(21)24)9-10-17(23)27-20(2,3)4/h5-8,15H,1,9-12H2,2-4H3,(H2,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate?
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate has a molecular weight of 374.44 g/mol, XLogP of 2.18, 8 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-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate is sourced from PubChem (CID 134579368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).