methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C20H28N2O5S — CID 144571622

IUPACmethyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(ccc(CSC(C)(C)C)c2OC)C1=O
InChIInChI=1S/C20H28N2O5S/c1-20(2,3)28-11-12-6-7-13-14(17(12)27-5)10-22(19(13)25)15(18(21)24)8-9-16(23)26-4/h6-7,15H,8-11H2,1-5H3,(H2,21,24)
InChIKeyWRYOJTFNCYXMFV-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.49
Rot. Bonds8

About methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 144571622) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID144571622
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namemethyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(ccc(CSC(C)(C)C)c2OC)C1=O
InChIInChI=1S/C20H28N2O5S/c1-20(2,3)28-11-12-6-7-13-14(17(12)27-5)10-22(19(13)25)15(18(21)24)8-9-16(23)26-4/h6-7,15H,8-11H2,1-5H3,(H2,21,24)
InChIKeyWRYOJTFNCYXMFV-UHFFFAOYSA-N
XLogP2.49
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
methyl 5-amino-5-oxo-4-[3-oxo-7-(quinolin-2-ylmethoxy)-1H-isoindol-2-yl]pentanoate
CID 67334661
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol
CID 159080175
dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
CID 10685411
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
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
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 144571622) is methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(ccc(CSC(C)(C)C)c2OC)C1=O.
What is the InChIKey of methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is WRYOJTFNCYXMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-20(2,3)28-11-12-6-7-13-14(17(12)27-5)10-22(19(13)25)15(18(21)24)8-9-16(23)26-4/h6-7,15H,8-11H2,1-5H3,(H2,21,24).
What are the key properties of methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 408.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 144571622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).