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

C25H18BrCl2NO8 — CID 126386006

IUPAC(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C25H18BrCl2NO8/c1-35-19-11-6-15(26)12-18(19)29-22(30)20(36-24(33)13-2-7-16(27)8-3-13)21(23(31)32)37-25(34)14-4-9-17(28)10-5-14/h2-12,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21-/m1/s1
InChIKeyGZBNBICQGDPKRO-NHCUHLMSSA-N
MW611.23 g/mol
LogP5.24
Rot. Bonds9

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

(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126386006) has the molecular formula C25H18BrCl2NO8 and a molecular weight of 611.23 g/mol. Its IUPAC name is (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126386006
Molecular FormulaC25H18BrCl2NO8
Molecular Weight611.23 g/mol
Exact Mass608.96
IUPAC Name(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C25H18BrCl2NO8/c1-35-19-11-6-15(26)12-18(19)29-22(30)20(36-24(33)13-2-7-16(27)8-3-13)21(23(31)32)37-25(34)14-4-9-17(28)10-5-14/h2-12,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21-/m1/s1
InChIKeyGZBNBICQGDPKRO-NHCUHLMSSA-N
XLogP5.24
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.23
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126381769
(2S,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126392784
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 126384586
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid (CID 126386006) is (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid is COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is GZBNBICQGDPKRO-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H18BrCl2NO8/c1-35-19-11-6-15(26)12-18(19)29-22(30)20(36-24(33)13-2-7-16(27)8-3-13)21(23(31)32)37-25(34)14-4-9-17(28)10-5-14/h2-12,20-21H,1H3,(H,29,30)(H,31,32)/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid?
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 611.23 g/mol, XLogP of 5.24, 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-chlorobenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126386006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).