tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C22H21Cl2NO4S — CID 102595936

IUPACtert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CSCc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H21Cl2NO4S/c1-22(2,3)29-21(28)18(12-30-11-13-7-5-4-6-8-13)25-19(26)14-9-16(23)17(24)10-15(14)20(25)27/h4-10,18H,11-12H2,1-3H3/t18-/m1/s1
InChIKeyAZVXNZPREPPPDL-GOSISDBHSA-N
MW466.39 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 102595936) has the molecular formula C22H21Cl2NO4S and a molecular weight of 466.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID102595936
Molecular FormulaC22H21Cl2NO4S
Molecular Weight466.39 g/mol
Exact Mass465.06
IUPAC Nametert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CSCc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H21Cl2NO4S/c1-22(2,3)29-21(28)18(12-30-11-13-7-5-4-6-8-13)25-19(26)14-9-16(23)17(24)10-15(14)20(25)27/h4-10,18H,11-12H2,1-3H3/t18-/m1/s1
InChIKeyAZVXNZPREPPPDL-GOSISDBHSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155043341
tert-butyl (2S,3R)-2-(1,3-dioxo-5-phenylisoindol-2-yl)-3-hydroxybutanoate
CID 58412810
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
CID 124579056
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 102595936) is tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is CC(C)(C)OC(=O)[C@@H](CSCc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AZVXNZPREPPPDL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21Cl2NO4S/c1-22(2,3)29-21(28)18(12-30-11-13-7-5-4-6-8-13)25-19(26)14-9-16(23)17(24)10-15(14)20(25)27/h4-10,18H,11-12H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 466.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-benzylsulfanyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 102595936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).