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

C27H22Cl2N2O8 — CID 126387990

IUPAC(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H22Cl2N2O8/c1-14-3-7-16(8-4-14)26(36)38-21(22(25(34)35)39-27(37)17-9-5-15(2)6-10-17)24(33)31-30-23(32)19-12-11-18(28)13-20(19)29/h3-13,21-22H,1-2H3,(H,30,32)(H,31,33)(H,34,35)/t21-,22+/m1/s1
InChIKeyXPFHSICUYOYWHE-YADHBBJMSA-N
MW573.39 g/mol
LogP3.91
Rot. Bonds8

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

(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126387990) has the molecular formula C27H22Cl2N2O8 and a molecular weight of 573.39 g/mol. Its IUPAC name is (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126387990
Molecular FormulaC27H22Cl2N2O8
Molecular Weight573.39 g/mol
Exact Mass572.08
IUPAC Name(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H22Cl2N2O8/c1-14-3-7-16(8-4-14)26(36)38-21(22(25(34)35)39-27(37)17-9-5-15(2)6-10-17)24(33)31-30-23(32)19-12-11-18(28)13-20(19)29/h3-13,21-22H,1-2H3,(H,30,32)(H,31,33)(H,34,35)/t21-,22+/m1/s1
InChIKeyXPFHSICUYOYWHE-YADHBBJMSA-N
XLogP3.91
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.39
LogP ≤ 53.91
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

(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126390678
(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
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 2901178
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-(3,5-dichlorophenyl)-N-methylethanamine
CID 69033788
(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
(2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386062

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126387990) is (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is XPFHSICUYOYWHE-YADHBBJMSA-N. The full InChI is InChI=1S/C27H22Cl2N2O8/c1-14-3-7-16(8-4-14)26(36)38-21(22(25(34)35)39-27(37)17-9-5-15(2)6-10-17)24(33)31-30-23(32)19-12-11-18(28)13-20(19)29/h3-13,21-22H,1-2H3,(H,30,32)(H,31,33)(H,34,35)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 573.39 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126387990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).