tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C25H37F3N2O3SSi — CID 58488207

IUPACtert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1nccs1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H37F3N2O3SSi/c1-23(2,3)32-22(31)30-19(13-14-20-29-15-16-34-20)21(33-35(7,8)24(4,5)6)17-9-11-18(12-10-17)25(26,27)28/h9-12,15-16,19,21H,13-14H2,1-8H3,(H,30,31)/t19?,21-/m0/s1
InChIKeyQCVRQSXATAMLKZ-QWAKEFERSA-N
MW530.73 g/mol
LogP7.75
Rot. Bonds8

About tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 58488207) has the molecular formula C25H37F3N2O3SSi and a molecular weight of 530.73 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID58488207
Molecular FormulaC25H37F3N2O3SSi
Molecular Weight530.73 g/mol
Exact Mass530.22
IUPAC Nametert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1nccs1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H37F3N2O3SSi/c1-23(2,3)32-22(31)30-19(13-14-20-29-15-16-34-20)21(33-35(7,8)24(4,5)6)17-9-11-18(12-10-17)25(26,27)28/h9-12,15-16,19,21H,13-14H2,1-8H3,(H,30,31)/t19?,21-/m0/s1
InChIKeyQCVRQSXATAMLKZ-QWAKEFERSA-N
XLogP7.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 67144700
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 11796101
tert-butyl N-[4-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 67145345
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]-[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
CID 67145364
[(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]butyl] 2,2-dimethylpropanoate
CID 67144951
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 58488317
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 91275005
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 58488207) is tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCc1nccs1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is QCVRQSXATAMLKZ-QWAKEFERSA-N. The full InChI is InChI=1S/C25H37F3N2O3SSi/c1-23(2,3)32-22(31)30-19(13-14-20-29-15-16-34-20)21(33-35(7,8)24(4,5)6)17-9-11-18(12-10-17)25(26,27)28/h9-12,15-16,19,21H,13-14H2,1-8H3,(H,30,31)/t19?,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 530.73 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 58488207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).