[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H23NO7S2 — CID 23254073

IUPAC[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)SSc1cccc2c1oc1c(OC(=O)C(C)NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C22H23NO7S2/c1-12(23-20(25)30-22(2,3)4)19(24)28-15-10-6-8-13-14-9-7-11-16(18(14)29-17(13)15)31-32-21(26)27-5/h6-12H,1-5H3,(H,23,25)
InChIKeyHRPRPOYWRNPCRP-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.91
Rot. Bonds5

About [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 23254073) has the molecular formula C22H23NO7S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID23254073
Molecular FormulaC22H23NO7S2
Molecular Weight477.56 g/mol
Exact Mass477.09
IUPAC Name[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)SSc1cccc2c1oc1c(OC(=O)C(C)NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C22H23NO7S2/c1-12(23-20(25)30-22(2,3)4)19(24)28-15-10-6-8-13-14-9-7-11-16(18(14)29-17(13)15)31-32-21(26)27-5/h6-12H,1-5H3,(H,23,25)
InChIKeyHRPRPOYWRNPCRP-UHFFFAOYSA-N
XLogP5.91
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate
CID 23254077
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153
(3-amino-2-bromo-6-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175427297
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91015241
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257

Frequently Asked Questions

What is the IUPAC name of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 23254073) is [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)SSc1cccc2c1oc1c(OC(=O)C(C)NC(=O)OC(C)(C)C)cccc12.
What is the InChIKey of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HRPRPOYWRNPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S2/c1-12(23-20(25)30-22(2,3)4)19(24)28-15-10-6-8-13-14-9-7-11-16(18(14)29-17(13)15)31-32-21(26)27-5/h6-12H,1-5H3,(H,23,25).
What are the key properties of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 477.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 23254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).