tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate

C25H34N2O7S — CID 71574276

IUPACtert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H34N2O7S/c1-17(33-24(2,3)4)21(26-23(29)34-25(5,6)7)22(28)27-35(30,31)20-15-13-19(14-16-20)32-18-11-9-8-10-12-18/h8-17,21H,1-7H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1
InChIKeyGLKCGMJIMWUHEA-UTKZUKDTSA-N
MW506.62 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 71574276) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate
PubChem CID71574276
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Nametert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H34N2O7S/c1-17(33-24(2,3)4)21(26-23(29)34-25(5,6)7)22(28)27-35(30,31)20-15-13-19(14-16-20)32-18-11-9-8-10-12-18/h8-17,21H,1-7H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1
InChIKeyGLKCGMJIMWUHEA-UTKZUKDTSA-N
XLogP4.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
CID 66727891
tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 169083439
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955
2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
CID 18393868
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71878003
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
CID 164861933
(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 58845847
tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate (CID 71574276) is tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate?
The InChIKey is GLKCGMJIMWUHEA-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-17(33-24(2,3)4)21(26-23(29)34-25(5,6)7)22(28)27-35(30,31)20-15-13-19(14-16-20)32-18-11-9-8-10-12-18/h8-17,21H,1-7H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 506.62 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 71574276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).