tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

C23H35FN2O6S — CID 154978928

IUPACtert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)C(O)C[C@@H]1[C@@](CO)(c2ccccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C23H35FN2O6S/c1-14(2)17(28)12-18-23(13-27,15-10-8-9-11-16(15)24)26-19(22(6,7)33(18,30)31)25-20(29)32-21(3,4)5/h8-11,14,17-18,27-28H,12-13H2,1-7H3,(H,25,26,29)/t17?,18-,23-/m1/s1
InChIKeyGKFVHWIKAVCFIB-ZAZMHIJSSA-N
MW486.61 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 154978928) has the molecular formula C23H35FN2O6S and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
PubChem CID154978928
Molecular FormulaC23H35FN2O6S
Molecular Weight486.61 g/mol
Exact Mass486.22
IUPAC Nametert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)C(O)C[C@@H]1[C@@](CO)(c2ccccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C23H35FN2O6S/c1-14(2)17(28)12-18-23(13-27,15-10-8-9-11-16(15)24)26-19(22(6,7)33(18,30)31)25-20(29)32-21(3,4)5/h8-11,14,17-18,27-28H,12-13H2,1-7H3,(H,25,26,29)/t17?,18-,23-/m1/s1
InChIKeyGKFVHWIKAVCFIB-ZAZMHIJSSA-N
XLogP2.92
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306
tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553303
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
CID 140846152
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 77467008
tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 129201948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (CID 154978928) is tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is CC(C)C(O)C[C@@H]1[C@@](CO)(c2ccccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is GKFVHWIKAVCFIB-ZAZMHIJSSA-N. The full InChI is InChI=1S/C23H35FN2O6S/c1-14(2)17(28)12-18-23(13-27,15-10-8-9-11-16(15)24)26-19(22(6,7)33(18,30)31)25-20(29)32-21(3,4)5/h8-11,14,17-18,27-28H,12-13H2,1-7H3,(H,25,26,29)/t17?,18-,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-(2-fluorophenyl)-3-(hydroxymethyl)-2-(2-hydroxy-3-methylbutyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 154978928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).