tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate

C37H37NO5S — CID 11801840

IUPACtert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H37NO5S/c1-36(2,3)43-33(39)23-24-44-26-30(38-34(40)31-21-13-14-22-32(31)35(38)41)25-42-37(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-22,30H,23-26H2,1-3H3
InChIKeyWIIDHRMXDPABNB-UHFFFAOYSA-N
MW607.77 g/mol
LogP7.12
Rot. Bonds12

About tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate

tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate (PubChem CID 11801840) has the molecular formula C37H37NO5S and a molecular weight of 607.77 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
PubChem CID11801840
Molecular FormulaC37H37NO5S
Molecular Weight607.77 g/mol
Exact Mass607.24
IUPAC Nametert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H37NO5S/c1-36(2,3)43-33(39)23-24-44-26-30(38-34(40)31-21-13-14-22-32(31)35(38)41)25-42-37(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-22,30H,23-26H2,1-3H3
InChIKeyWIIDHRMXDPABNB-UHFFFAOYSA-N
XLogP7.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
tert-butyl 2-(1-trityloxybut-3-en-2-yloxy)acetate
CID 70557162
tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
CID 149348280
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654
trityl 3-aminosulfanylpropanoate
CID 174465881
1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
CID 159383761
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate?
The IUPAC name of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate (CID 11801840) is tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate is CC(C)(C)OC(=O)CCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate?
The InChIKey is WIIDHRMXDPABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO5S/c1-36(2,3)43-33(39)23-24-44-26-30(38-34(40)31-21-13-14-22-32(31)35(38)41)25-42-37(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-22,30H,23-26H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate?
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate has a molecular weight of 607.77 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate is sourced from PubChem (CID 11801840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).