(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C25H16F6N2O9 — CID 126386315

IUPAC(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)NNC(=O)c1ccco1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N2O9/c26-24(27,28)14-6-1-4-12(10-14)22(38)41-17(20(35)33-32-19(34)16-8-3-9-40-16)18(21(36)37)42-23(39)13-5-2-7-15(11-13)25(29,30)31/h1-11,17-18H,(H,32,34)(H,33,35)(H,36,37)/t17-,18+/m0/s1
InChIKeyVWBFCNMLMNHICU-ZWKOTPCHSA-N
MW602.40 g/mol
LogP3.61
Rot. Bonds8

About (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126386315) has the molecular formula C25H16F6N2O9 and a molecular weight of 602.40 g/mol. Its IUPAC name is (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126386315
Molecular FormulaC25H16F6N2O9
Molecular Weight602.40 g/mol
Exact Mass602.08
IUPAC Name(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)NNC(=O)c1ccco1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N2O9/c26-24(27,28)14-6-1-4-12(10-14)22(38)41-17(20(35)33-32-19(34)16-8-3-9-40-16)18(21(36)37)42-23(39)13-5-2-7-15(11-13)25(29,30)31/h1-11,17-18H,(H,32,34)(H,33,35)(H,36,37)/t17-,18+/m0/s1
InChIKeyVWBFCNMLMNHICU-ZWKOTPCHSA-N
XLogP3.61
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.40
LogP ≤ 53.61
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

(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349
(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126387378
(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374921
(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386353
(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126389609
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(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-(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-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126386315) is (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(O[C@H](C(=O)NNC(=O)c1ccco1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is VWBFCNMLMNHICU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H16F6N2O9/c26-24(27,28)14-6-1-4-12(10-14)22(38)41-17(20(35)33-32-19(34)16-8-3-9-40-16)18(21(36)37)42-23(39)13-5-2-7-15(11-13)25(29,30)31/h1-11,17-18H,(H,32,34)(H,33,35)(H,36,37)/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 602.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126386315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).