4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate

C23H36O7S — CID 87875360

IUPAC4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36O7S/c1-17(2)15-20(21(24)28-16-18-11-8-7-9-12-18)19(22(25)30-23(3,4)5)13-10-14-29-31(6,26)27/h7-9,11-12,17,19-20H,10,13-16H2,1-6H3/t19-,20+/m0/s1
InChIKeyTYRCAOQYYYAEJS-VQTJNVASSA-N
MW456.60 g/mol
LogP4.11
Rot. Bonds12

About 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate

4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate (PubChem CID 87875360) has the molecular formula C23H36O7S and a molecular weight of 456.60 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
PubChem CID87875360
Molecular FormulaC23H36O7S
Molecular Weight456.60 g/mol
Exact Mass456.22
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36O7S/c1-17(2)15-20(21(24)28-16-18-11-8-7-9-12-18)19(22(25)30-23(3,4)5)13-10-14-29-31(6,26)27/h7-9,11-12,17,19-20H,10,13-16H2,1-6H3/t19-,20+/m0/s1
InChIKeyTYRCAOQYYYAEJS-VQTJNVASSA-N
XLogP4.11
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
CID 57323674
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate (CID 87875360) is 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate is CC(C)C[C@@H](C(=O)OCc1ccccc1)[C@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate?
The InChIKey is TYRCAOQYYYAEJS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H36O7S/c1-17(2)15-20(21(24)28-16-18-11-8-7-9-12-18)19(22(25)30-23(3,4)5)13-10-14-29-31(6,26)27/h7-9,11-12,17,19-20H,10,13-16H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate?
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate has a molecular weight of 456.60 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate is sourced from PubChem (CID 87875360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).