bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate

C42H52N2O14 — CID 11354815

IUPACbis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate
SMILESCC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.2C12H19NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h1-10,13-14H,(H,19,20)(H,21,22);2*4-6,11,13-16H,7H2,1-3H3/t13-,14-;2*11-/m011/s1
InChIKeyAYDOKEGWUILWEV-UMVIJWALSA-N
MW808.88 g/mol
LogP-0.08
Rot. Bonds13

About bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate

bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate (PubChem CID 11354815) has the molecular formula C42H52N2O14 and a molecular weight of 808.88 g/mol. Its IUPAC name is bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate.

Molecular Properties

Compound Namebis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate
PubChem CID11354815
Molecular FormulaC42H52N2O14
Molecular Weight808.88 g/mol
Exact Mass808.34
IUPAC Namebis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate
SMILESCC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.2C12H19NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h1-10,13-14H,(H,19,20)(H,21,22);2*4-6,11,13-16H,7H2,1-3H3/t13-,14-;2*11-/m011/s1
InChIKeyAYDOKEGWUILWEV-UMVIJWALSA-N
XLogP-0.08
TPSA287.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 5-0.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
CID 102586512
(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate
CID 7168854
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
CID 162187364
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
benzene-1,3,5-triol;benzoic acid
CID 71381756
[nitro(phenyl)methyl] benzoate
CID 87645389
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
[(1R,3R)-3-hydroxy-2,2-dimethyl-1,3-diphenylpropyl] benzoate
CID 15182984

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate?
The IUPAC name of bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate (CID 11354815) is bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate.
What is the SMILES notation for bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate?
The canonical SMILES for bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate is CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.
What is the InChIKey of bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate?
The InChIKey is AYDOKEGWUILWEV-UMVIJWALSA-N. The full InChI is InChI=1S/C18H14O8.2C12H19NO3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h1-10,13-14H,(H,19,20)(H,21,22);2*4-6,11,13-16H,7H2,1-3H3/t13-,14-;2*11-/m011/s1.
What are the key properties of bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate?
bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate has a molecular weight of 808.88 g/mol, XLogP of -0.08, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate is sourced from PubChem (CID 11354815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).