tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate

C21H26O5S — CID 87909464

IUPACtert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26O5S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18(20(22)26-21(2,3)4)14-17-8-6-5-7-9-17/h5-13,18H,14-15H2,1-4H3/t18-/m1/s1
InChIKeyILMCGHVYRPJVHH-GOSISDBHSA-N
MW390.50 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate

tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 87909464) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID87909464
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Nametert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26O5S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18(20(22)26-21(2,3)4)14-17-8-6-5-7-9-17/h5-13,18H,14-15H2,1-4H3/t18-/m1/s1
InChIKeyILMCGHVYRPJVHH-GOSISDBHSA-N
XLogP3.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
CID 22418852
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate (CID 87909464) is tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OC[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is ILMCGHVYRPJVHH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26O5S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18(20(22)26-21(2,3)4)14-17-8-6-5-7-9-17/h5-13,18H,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate?
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 390.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 87909464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).