tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate

C25H33NO6S — CID 11005276

IUPACtert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33NO6S/c1-24(2,3)31-19-14-12-18(13-15-19)16-21(26-23(28)32-25(4,5)6)22(27)17-33(29,30)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3,(H,26,28)/t21-/m0/s1
InChIKeyJUOHOBLXVYDWBR-NRFANRHFSA-N
MW475.61 g/mol
LogP4.34
Rot. Bonds8

About tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate (PubChem CID 11005276) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate
PubChem CID11005276
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Nametert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33NO6S/c1-24(2,3)31-19-14-12-18(13-15-19)16-21(26-23(28)32-25(4,5)6)22(27)17-33(29,30)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3,(H,26,28)/t21-/m0/s1
InChIKeyJUOHOBLXVYDWBR-NRFANRHFSA-N
XLogP4.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(S)-1-(4-Benzyloxy-benzyl)-2-oxo-2-((S)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl)-ethyl]-carbamic acid tert-butyl ester
CID 481613
[(S)-1-(4-Benzyloxy-benzyl)-2-oxo-2-((R)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl)-ethyl]-carbamic acid tert-butyl ester
CID 481614
benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
CID 57394298
[1-(4-Methoxy-benzyl)-2-oxo-2-((S)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl)-ethyl]-carbamic acid tert-butyl ester
CID 481617
[(S)-1-(4-Methoxy-benzyl)-2-oxo-2-((R)-3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl)-ethyl]-carbamic acid tert-butyl ester
CID 481618
4-fluoro-N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]benzenesulfonamide
CID 57391494
(5S)-tert-butyl 5-(tert-butoxycarbonylamino)-6-(4-tert-butoxyphenyl)-4-oxo-3-(phenylsulfonyl)hexanoate
CID 10897232
benzyl N-[(9R,12S,15S)-9-formyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
CID 25232117
Sulfonium, dimethyl(4-((1R)-1-((1-oxotetradecyl)amino)-2-phenylethoxy)phenyl)-, methyl sulfate
CID 5496238
tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate
CID 15858706
2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]-N-(1-propylpiperidin-4-yl)acetamide
CID 145968184
2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 145969746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate (CID 11005276) is tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate?
The InChIKey is JUOHOBLXVYDWBR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-24(2,3)31-19-14-12-18(13-15-19)16-21(26-23(28)32-25(4,5)6)22(27)17-33(29,30)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3,(H,26,28)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate has a molecular weight of 475.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(benzenesulfonyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11005276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).