(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid

C25H20N2O8 — CID 41301714

IUPAC(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESO=C(NNC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H20N2O8/c28-21(16-10-4-1-5-11-16)26-27-22(29)19(34-24(32)17-12-6-2-7-13-17)20(23(30)31)35-25(33)18-14-8-3-9-15-18/h1-15,19-20H,(H,26,28)(H,27,29)(H,30,31)/t19-,20+/m0/s1
InChIKeyWDPIHOYEGTXGQT-VQTJNVASSA-N
MW476.44 g/mol
LogP1.98
Rot. Bonds8

About (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid

(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid (PubChem CID 41301714) has the molecular formula C25H20N2O8 and a molecular weight of 476.44 g/mol. Its IUPAC name is (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
PubChem CID41301714
Molecular FormulaC25H20N2O8
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESO=C(NNC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H20N2O8/c28-21(16-10-4-1-5-11-16)26-27-22(29)19(34-24(32)17-12-6-2-7-13-17)20(23(30)31)35-25(33)18-14-8-3-9-15-18/h1-15,19-20H,(H,26,28)(H,27,29)(H,30,31)/t19-,20+/m0/s1
InChIKeyWDPIHOYEGTXGQT-VQTJNVASSA-N
XLogP1.98
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126386174
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126383590
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385774
(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126386167
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid (CID 41301714) is (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid is O=C(NNC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid?
The InChIKey is WDPIHOYEGTXGQT-VQTJNVASSA-N. The full InChI is InChI=1S/C25H20N2O8/c28-21(16-10-4-1-5-11-16)26-27-22(29)19(34-24(32)17-12-6-2-7-13-17)20(23(30)31)35-25(33)18-14-8-3-9-15-18/h1-15,19-20H,(H,26,28)(H,27,29)(H,30,31)/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid?
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid has a molecular weight of 476.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 41301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).