methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate

C18H23N3O7S — CID 3561200

IUPACmethyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)c1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H23N3O7S/c1-18(2,3)28-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(27-15)29(24,25)11-14(22)26-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)
InChIKeyOQDBMGNDSYELAE-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.82
Rot. Bonds7

About methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate

methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate (PubChem CID 3561200) has the molecular formula C18H23N3O7S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate
PubChem CID3561200
Molecular FormulaC18H23N3O7S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC Namemethyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)c1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H23N3O7S/c1-18(2,3)28-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(27-15)29(24,25)11-14(22)26-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)
InChIKeyOQDBMGNDSYELAE-UHFFFAOYSA-N
XLogP1.82
TPSA137.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 7472218
tert-butyl N-[(1S)-3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 663900
tert-butyl N-[(1R)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 665480
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 665561
tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 666554
[(S)-1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 932679
[(S)-1-(5-Dimethylcarbamoylmethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 1993198
[(S)-2-Phenyl-1-(5-m-tolylmethanesulfonyl-[1,3,4]oxadiazol-2-yl)-ethyl]-carbamic acid tert-butyl ester
CID 2010180
tert-butyl {(1R)-1-[5-(benzylsulfonyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate
CID 5615213
[(S)-2-Phenyl-1-(5-o-tolylmethanesulfonyl-[1,3,4]oxadiazol-2-yl)-ethyl]-carbamic acid tert-butyl ester
CID 9551645
tert-butyl N-[(1S)-2-phenyl-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 7472371
ethyl [(5-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-phenylethyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 667144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate (CID 3561200) is methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)c1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate?
The InChIKey is OQDBMGNDSYELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7S/c1-18(2,3)28-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(27-15)29(24,25)11-14(22)26-4/h5-9,13H,10-11H2,1-4H3,(H,19,23).
What are the key properties of methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate?
methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate has a molecular weight of 425.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate is sourced from PubChem (CID 3561200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).