(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid

C24H18BrNO7 — CID 126380985

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C24H18BrNO7/c25-17-12-7-13-18(14-17)26-21(27)19(32-23(30)15-8-3-1-4-9-15)20(22(28)29)33-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m1/s1
InChIKeyAMXDKVHDBSESEG-WOJBJXKFSA-N
MW512.31 g/mol
LogP3.92
Rot. Bonds8

About (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid (PubChem CID 126380985) has the molecular formula C24H18BrNO7 and a molecular weight of 512.31 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
PubChem CID126380985
Molecular FormulaC24H18BrNO7
Molecular Weight512.31 g/mol
Exact Mass511.03
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C24H18BrNO7/c25-17-12-7-13-18(14-17)26-21(27)19(32-23(30)15-8-3-1-4-9-15)20(22(28)29)33-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m1/s1
InChIKeyAMXDKVHDBSESEG-WOJBJXKFSA-N
XLogP3.92
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
CID 41302237
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126388683
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-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid (CID 126380985) is (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid?
The InChIKey is AMXDKVHDBSESEG-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H18BrNO7/c25-17-12-7-13-18(14-17)26-21(27)19(32-23(30)15-8-3-1-4-9-15)20(22(28)29)33-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid has a molecular weight of 512.31 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126380985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).