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

C15H25N3O5S — CID 22694244

IUPACmethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)OC)o1
InChIInChI=1S/C15H25N3O5S/c1-7-9(2)11(16-13(20)23-15(3,4)5)12-17-18-14(22-12)24-8-10(19)21-6/h9,11H,7-8H2,1-6H3,(H,16,20)/t9?,11-/m0/s1
InChIKeyOGKWXQJPPYCYHU-UMJHXOGRSA-N
MW359.45 g/mol
LogP2.95
Rot. Bonds7

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

methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 22694244) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID22694244
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Namemethyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)OC)o1
InChIInChI=1S/C15H25N3O5S/c1-7-9(2)11(16-13(20)23-15(3,4)5)12-17-18-14(22-12)24-8-10(19)21-6/h9,11H,7-8H2,1-6H3,(H,16,20)/t9?,11-/m0/s1
InChIKeyOGKWXQJPPYCYHU-UMJHXOGRSA-N
XLogP2.95
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9125159
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3513169
tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7061858
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634
tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506959
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7481341
methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 22694244) is methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)OC)o1.
What is the InChIKey of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OGKWXQJPPYCYHU-UMJHXOGRSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-7-9(2)11(16-13(20)23-15(3,4)5)12-17-18-14(22-12)24-8-10(19)21-6/h9,11H,7-8H2,1-6H3,(H,16,20)/t9?,11-/m0/s1.
What are the key properties of methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 359.45 g/mol, XLogP of 2.95, 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)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 22694244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).