(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid

C24H18FNO7 — CID 41301838

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H18FNO7/c25-17-11-13-18(14-12-17)26-21(27)19(32-23(30)15-7-3-1-4-8-15)20(22(28)29)33-24(31)16-9-5-2-6-10-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyHRWYCHVFYTWCIQ-PMACEKPBSA-N
MW451.41 g/mol
LogP3.30
Rot. Bonds8

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

(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 41301838) has the molecular formula C24H18FNO7 and a molecular weight of 451.41 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID41301838
Molecular FormulaC24H18FNO7
Molecular Weight451.41 g/mol
Exact Mass451.11
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H18FNO7/c25-17-11-13-18(14-12-17)26-21(27)19(32-23(30)15-7-3-1-4-8-15)20(22(28)29)33-24(31)16-9-5-2-6-10-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyHRWYCHVFYTWCIQ-PMACEKPBSA-N
XLogP3.30
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 77425004
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 41301838) is (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is HRWYCHVFYTWCIQ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H18FNO7/c25-17-11-13-18(14-12-17)26-21(27)19(32-23(30)15-7-3-1-4-8-15)20(22(28)29)33-24(31)16-9-5-2-6-10-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 451.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41301838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).