methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate

C21H22N2O7S — CID 69096139

IUPACmethyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(C)C
InChIInChI=1S/C21H22N2O7S/c1-12(2)19(20(24)28-3)22-31(26,27)14-5-7-16-15-6-4-13(23-8-9-29-21(23)25)10-17(15)30-18(16)11-14/h4-7,10-12,19,22H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWFSVCOCKEDUWFS-IBGZPJMESA-N
MW446.48 g/mol
LogP3.02
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate

methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate (PubChem CID 69096139) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
PubChem CID69096139
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(C)C
InChIInChI=1S/C21H22N2O7S/c1-12(2)19(20(24)28-3)22-31(26,27)14-5-7-16-15-6-4-13(23-8-9-29-21(23)25)10-17(15)30-18(16)11-14/h4-7,10-12,19,22H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWFSVCOCKEDUWFS-IBGZPJMESA-N
XLogP3.02
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
CID 68507426
methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 68504819
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477301
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68937714
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68936576
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 12042324

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate (CID 69096139) is methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
The InChIKey is WFSVCOCKEDUWFS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-12(2)19(20(24)28-3)22-31(26,27)14-5-7-16-15-6-4-13(23-8-9-29-21(23)25)10-17(15)30-18(16)11-14/h4-7,10-12,19,22H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate?
methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate has a molecular weight of 446.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate is sourced from PubChem (CID 69096139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).