tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate

C21H27N3O7S — CID 155269264

IUPACtert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate
SMILESCCSC(=O)N(CCCCNC(=O)OC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27N3O7S/c1-5-32-19(28)23(24-16(25)14-10-6-7-11-15(14)17(24)26)13-9-8-12-22-18(27)30-20(29)31-21(2,3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,22,27)
InChIKeyCSQHJEQAQIYZSM-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate

tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate (PubChem CID 155269264) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate.

Molecular Properties

Compound Nametert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate
PubChem CID155269264
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Nametert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate
SMILESCCSC(=O)N(CCCCNC(=O)OC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H27N3O7S/c1-5-32-19(28)23(24-16(25)14-10-6-7-11-15(14)17(24)26)13-9-8-12-22-18(27)30-20(29)31-21(2,3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,22,27)
InChIKeyCSQHJEQAQIYZSM-UHFFFAOYSA-N
XLogP3.81
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
CID 162052619
S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155637516
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate
CID 155272432
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate?
The IUPAC name of tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate (CID 155269264) is tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate.
What is the SMILES notation for tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate?
The canonical SMILES for tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate is CCSC(=O)N(CCCCNC(=O)OC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate?
The InChIKey is CSQHJEQAQIYZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-5-32-19(28)23(24-16(25)14-10-6-7-11-15(14)17(24)26)13-9-8-12-22-18(27)30-20(29)31-21(2,3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate?
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate has a molecular weight of 465.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate is sourced from PubChem (CID 155269264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).