(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C28H26N2O9 — CID 126382064

IUPAC(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C28H26N2O9/c1-16-4-8-19(9-5-16)27(35)38-22(23(26(33)34)39-28(36)20-10-6-17(2)7-11-20)25(32)30-29-24(31)18-12-14-21(37-3)15-13-18/h4-15,22-23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-/m1/s1
InChIKeyIQXASZDEZIMTNN-DHIUTWEWSA-N
MW534.52 g/mol
LogP2.61
Rot. Bonds9

About (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126382064) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126382064
Molecular FormulaC28H26N2O9
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C28H26N2O9/c1-16-4-8-19(9-5-16)27(35)38-22(23(26(33)34)39-28(36)20-10-6-17(2)7-11-20)25(32)30-29-24(31)18-12-14-21(37-3)15-13-18/h4-15,22-23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-/m1/s1
InChIKeyIQXASZDEZIMTNN-DHIUTWEWSA-N
XLogP2.61
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126383590
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126392847
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126387990
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385774
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126386174
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384927

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126382064) is (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is IQXASZDEZIMTNN-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-16-4-8-19(9-5-16)27(35)38-22(23(26(33)34)39-28(36)20-10-6-17(2)7-11-20)25(32)30-29-24(31)18-12-14-21(37-3)15-13-18/h4-15,22-23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 534.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126382064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).