tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate

C21H24O5S — CID 10762873

IUPACtert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate
SMILESC[C@@H]([C@H](C(=O)OC(C)(C)C)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18H,1-4H3/t15-,18-/m0/s1
InChIKeyAWTWGBWCSYICGL-YJBOKZPZSA-N
MW388.49 g/mol
LogP3.69
Rot. Bonds6

About tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate

tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate (PubChem CID 10762873) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate
PubChem CID10762873
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Nametert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate
SMILESC[C@@H]([C@H](C(=O)OC(C)(C)C)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18H,1-4H3/t15-,18-/m0/s1
InChIKeyAWTWGBWCSYICGL-YJBOKZPZSA-N
XLogP3.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-oxo-3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 70409759
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
CID 10429878
N-(benzenesulfonyl)-2,2,3-trimethylbutanamide
CID 69481639
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
2-(benzenesulfonyl)-1-phenyl-2-propylsulfanylethanone
CID 163366194
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate?
The IUPAC name of tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate (CID 10762873) is tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate is C[C@@H]([C@H](C(=O)OC(C)(C)C)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate?
The InChIKey is AWTWGBWCSYICGL-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H24O5S/c1-15(27(24,25)17-13-9-6-10-14-17)18(20(23)26-21(2,3)4)19(22)16-11-7-5-8-12-16/h5-15,18H,1-4H3/t15-,18-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate?
tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate has a molecular weight of 388.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(benzenesulfonyl)-2-benzoylbutanoate is sourced from PubChem (CID 10762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).