(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate

C28H26ClNO8 — CID 7168854

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate
SMILESO=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)O[C@H](CCl)C[NH2+]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23+,24+/m1/s1
InChIKeyZUAJUCVCIVWSBY-SGNDLWITSA-N
MW539.97 g/mol
LogP1.10
Rot. Bonds13

About (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate

(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate (PubChem CID 7168854) has the molecular formula C28H26ClNO8 and a molecular weight of 539.97 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate
PubChem CID7168854
Molecular FormulaC28H26ClNO8
Molecular Weight539.97 g/mol
Exact Mass539.13
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate
SMILESO=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)O[C@H](CCl)C[NH2+]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23+,24+/m1/s1
InChIKeyZUAJUCVCIVWSBY-SGNDLWITSA-N
XLogP1.10
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
CID 2778193
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
(2-benzoyloxy-3-chloropropyl)-trimethylazanium
CID 14275925
bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate
CID 11354815
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
CID 162187364
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
(2R,3R)-2,3-dibenzoyloxy-4-oxo-4-[(2R)-1-phenylmethoxy-3-(propan-2-ylamino)propan-2-yl]oxybutanoic acid
CID 2793793
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[nitro(phenyl)methyl] benzoate
CID 87645389

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate (CID 7168854) is (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate is O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)O[C@H](CCl)C[NH2+]Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate?
The InChIKey is ZUAJUCVCIVWSBY-SGNDLWITSA-N. The full InChI is InChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23+,24+/m1/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate?
(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate has a molecular weight of 539.97 g/mol, XLogP of 1.10, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate is sourced from PubChem (CID 7168854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).