(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C27H18F6N2O8 — CID 126380349

IUPAC(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(NNC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H18F6N2O8/c28-26(29,30)17-10-4-8-15(12-17)24(40)42-19(22(37)35-34-21(36)14-6-2-1-3-7-14)20(23(38)39)43-25(41)16-9-5-11-18(13-16)27(31,32)33/h1-13,19-20H,(H,34,36)(H,35,37)(H,38,39)/t19-,20-/m1/s1
InChIKeyOXLKMRKMYNQKNC-WOJBJXKFSA-N
MW612.44 g/mol
LogP4.02
Rot. Bonds8

About (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126380349) has the molecular formula C27H18F6N2O8 and a molecular weight of 612.44 g/mol. Its IUPAC name is (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126380349
Molecular FormulaC27H18F6N2O8
Molecular Weight612.44 g/mol
Exact Mass612.10
IUPAC Name(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(NNC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H18F6N2O8/c28-26(29,30)17-10-4-8-15(12-17)24(40)42-19(22(37)35-34-21(36)14-6-2-1-3-7-14)20(23(38)39)43-25(41)16-9-5-11-18(13-16)27(31,32)33/h1-13,19-20H,(H,34,36)(H,35,37)(H,38,39)/t19-,20-/m1/s1
InChIKeyOXLKMRKMYNQKNC-WOJBJXKFSA-N
XLogP4.02
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.44
LogP ≤ 54.02
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,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386315
(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374921
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126388683
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374706

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126380349) is (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(NNC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is OXLKMRKMYNQKNC-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H18F6N2O8/c28-26(29,30)17-10-4-8-15(12-17)24(40)42-19(22(37)35-34-21(36)14-6-2-1-3-7-14)20(23(38)39)43-25(41)16-9-5-11-18(13-16)27(31,32)33/h1-13,19-20H,(H,34,36)(H,35,37)(H,38,39)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 612.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126380349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).