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

C18H23N3O5S — CID 665187

IUPACmethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(25-15)27-11-14(22)24-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)/t13-/m0/s1
InChIKeySGVPUNJLYASJKN-ZDUSSCGKSA-N
MW393.47 g/mol
LogP3.14
Rot. Bonds7

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

methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 665187) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID665187
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(25-15)27-11-14(22)24-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)/t13-/m0/s1
InChIKeySGVPUNJLYASJKN-ZDUSSCGKSA-N
XLogP3.14
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 662313
tert-butyl N-[5-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 1864530
{5-[5-(2-Fluoro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pentyl}-carbamic acid tert-butyl ester
CID 1990302
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-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665182
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
Tert-butyl (5-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
CID 1964471
[(S)-1-(5-Dimethylcarbamoylmethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester
CID 1993198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 665187) is methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SGVPUNJLYASJKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)26-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(25-15)27-11-14(22)24-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)/t13-/m0/s1.
What are the key properties of methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 393.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 665187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).