ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

C11H20ClN3O3S — CID 52995021

IUPACethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)C(C)CC)o1.Cl
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1
InChIKeyCDMTWRBGQARGRX-ABKGKFHGSA-N
MW309.82 g/mol
LogP2.19
Rot. Bonds7

About ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (PubChem CID 52995021) has the molecular formula C11H20ClN3O3S and a molecular weight of 309.82 g/mol. Its IUPAC name is ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
PubChem CID52995021
Molecular FormulaC11H20ClN3O3S
Molecular Weight309.82 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc([C@@H](N)C(C)CC)o1.Cl
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1
InChIKeyCDMTWRBGQARGRX-ABKGKFHGSA-N
XLogP2.19
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (CID 52995021) is ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is CCOC(=O)CSc1nnc([C@@H](N)C(C)CC)o1.Cl.
What is the InChIKey of ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is CDMTWRBGQARGRX-ABKGKFHGSA-N. The full InChI is InChI=1S/C11H19N3O3S.ClH/c1-4-7(3)9(12)10-13-14-11(17-10)18-6-8(15)16-5-2;/h7,9H,4-6,12H2,1-3H3;1H/t7?,9-;/m0./s1.
What are the key properties of ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 309.82 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 52995021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).