tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate

C21H41N2O3SSi+ — CID 10507435

IUPACtert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c1scc[n+]1C
InChIInChI=1S/C21H40N2O3SSi/c1-15(2)14-16(22-19(24)25-20(3,4)5)17(18-23(9)12-13-27-18)26-28(10,11)21(6,7)8/h12-13,15-17H,14H2,1-11H3/p+1/t16-,17+/m0/s1
InChIKeyJBISENLENSDCQE-DLBZAZTESA-O
MW429.72 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate (PubChem CID 10507435) has the molecular formula C21H41N2O3SSi+ and a molecular weight of 429.72 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate
PubChem CID10507435
Molecular FormulaC21H41N2O3SSi+
Molecular Weight429.72 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c1scc[n+]1C
InChIInChI=1S/C21H40N2O3SSi/c1-15(2)14-16(22-19(24)25-20(3,4)5)17(18-23(9)12-13-27-18)26-28(10,11)21(6,7)8/h12-13,15-17H,14H2,1-11H3/p+1/t16-,17+/m0/s1
InChIKeyJBISENLENSDCQE-DLBZAZTESA-O
XLogP5.57
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate (CID 10507435) is tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c1scc[n+]1C.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate?
The InChIKey is JBISENLENSDCQE-DLBZAZTESA-O. The full InChI is InChI=1S/C21H40N2O3SSi/c1-15(2)14-16(22-19(24)25-20(3,4)5)17(18-23(9)12-13-27-18)26-28(10,11)21(6,7)8/h12-13,15-17H,14H2,1-11H3/p+1/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate has a molecular weight of 429.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(3-methyl-1,3-thiazol-3-ium-2-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 10507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).