bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate

C28H34N4O8 — CID 162187364

IUPACbis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
SMILESCC[C@@H]([NH3+])CC#N.CC[C@@H]([NH3+])CC#N.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.2C5H10N2/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*1-2-5(7)3-4-6/h1-10,13-14H,(H,19,20)(H,21,22);2*5H,2-3,7H2,1H3/t13-,14-;2*5-/m111/s1
InChIKeyZPVKISMQXRSGKV-MKXXQUHQSA-N
MW554.60 g/mol
LogP-1.22
Rot. Bonds11

About bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate

bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate (PubChem CID 162187364) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate.

Molecular Properties

Compound Namebis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
PubChem CID162187364
Molecular FormulaC28H34N4O8
Molecular Weight554.60 g/mol
Exact Mass554.24
IUPAC Namebis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
SMILESCC[C@@H]([NH3+])CC#N.CC[C@@H]([NH3+])CC#N.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.2C5H10N2/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*1-2-5(7)3-4-6/h1-10,13-14H,(H,19,20)(H,21,22);2*5H,2-3,7H2,1H3/t13-,14-;2*5-/m111/s1
InChIKeyZPVKISMQXRSGKV-MKXXQUHQSA-N
XLogP-1.22
TPSA235.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate with MolForge

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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)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
1-cyanobutan-2-ylazanium
CID 59058535
1-aminopropyl benzoate;copper
CID 70588917
1,2-dihydroxybutyl benzoate
CID 140652937
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-(2-cyanophenyl)butyl benzoate
CID 70559394
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182

Frequently Asked Questions

What is the IUPAC name of bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate?
The IUPAC name of bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate (CID 162187364) is bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate.
What is the SMILES notation for bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate?
The canonical SMILES for bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate is CC[C@@H]([NH3+])CC#N.CC[C@@H]([NH3+])CC#N.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.
What is the InChIKey of bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate?
The InChIKey is ZPVKISMQXRSGKV-MKXXQUHQSA-N. The full InChI is InChI=1S/C18H14O8.2C5H10N2/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*1-2-5(7)3-4-6/h1-10,13-14H,(H,19,20)(H,21,22);2*5H,2-3,7H2,1H3/t13-,14-;2*5-/m111/s1.
What are the key properties of bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate?
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate has a molecular weight of 554.60 g/mol, XLogP of -1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate is sourced from PubChem (CID 162187364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).