tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide

C22H34BrNO4S — CID 45101065

IUPACtert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@H]1CSCc1ccccc1.[Br-]
InChIInChI=1S/C22H34NO4S.BrH/c1-21(2,3)26-19(24)13-23(14-20(25)27-22(4,5)6)12-18(23)16-28-15-17-10-8-7-9-11-17;/h7-11,18H,12-16H2,1-6H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyFPYVQDMIEMLVJX-FERBBOLQSA-M
MW488.49 g/mol
LogP0.81
Rot. Bonds8

About tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide

tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide (PubChem CID 45101065) has the molecular formula C22H34BrNO4S and a molecular weight of 488.49 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide
PubChem CID45101065
Molecular FormulaC22H34BrNO4S
Molecular Weight488.49 g/mol
Exact Mass487.14
IUPAC Nametert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@H]1CSCc1ccccc1.[Br-]
InChIInChI=1S/C22H34NO4S.BrH/c1-21(2,3)26-19(24)13-23(14-20(25)27-22(4,5)6)12-18(23)16-28-15-17-10-8-7-9-11-17;/h7-11,18H,12-16H2,1-6H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyFPYVQDMIEMLVJX-FERBBOLQSA-M
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
CID 45101141
tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 87571702
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone
CID 142015298
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide?
The IUPAC name of tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide (CID 45101065) is tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide?
The canonical SMILES for tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide is CC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@H]1CSCc1ccccc1.[Br-].
What is the InChIKey of tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide?
The InChIKey is FPYVQDMIEMLVJX-FERBBOLQSA-M. The full InChI is InChI=1S/C22H34NO4S.BrH/c1-21(2,3)26-19(24)13-23(14-20(25)27-22(4,5)6)12-18(23)16-28-15-17-10-8-7-9-11-17;/h7-11,18H,12-16H2,1-6H3;1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide?
tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide has a molecular weight of 488.49 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 45101065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).