(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C27H24BrNO8 — CID 126381769

IUPAC(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C27H24BrNO8/c1-15-4-8-17(9-5-15)26(33)36-22(24(30)29-20-14-19(28)12-13-21(20)35-3)23(25(31)32)37-27(34)18-10-6-16(2)7-11-18/h4-14,22-23H,1-3H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyGQUXNYIJDGPRJV-DHIUTWEWSA-N
MW570.39 g/mol
LogP4.55
Rot. Bonds9

About (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126381769) has the molecular formula C27H24BrNO8 and a molecular weight of 570.39 g/mol. Its IUPAC name is (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126381769
Molecular FormulaC27H24BrNO8
Molecular Weight570.39 g/mol
Exact Mass569.07
IUPAC Name(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C27H24BrNO8/c1-15-4-8-17(9-5-15)26(33)36-22(24(30)29-20-14-19(28)12-13-21(20)35-3)23(25(31)32)37-27(34)18-10-6-16(2)7-11-18/h4-14,22-23H,1-3H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyGQUXNYIJDGPRJV-DHIUTWEWSA-N
XLogP4.55
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126386006
(2S,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126379851
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126392784

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126381769) is (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is GQUXNYIJDGPRJV-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H24BrNO8/c1-15-4-8-17(9-5-15)26(33)36-22(24(30)29-20-14-19(28)12-13-21(20)35-3)23(25(31)32)37-27(34)18-10-6-16(2)7-11-18/h4-14,22-23H,1-3H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 570.39 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126381769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).