(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

C26H21BrClNO9 — CID 126392784

IUPAC(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C26H21BrClNO9/c1-35-17-7-3-5-14(11-17)25(33)37-21(23(30)29-20-10-9-16(27)13-19(20)28)22(24(31)32)38-26(34)15-6-4-8-18(12-15)36-2/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
InChIKeyVBGYVLFZOAVCBQ-FGZHOGPDSA-N
MW606.81 g/mol
LogP4.59
Rot. Bonds10

About (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126392784) has the molecular formula C26H21BrClNO9 and a molecular weight of 606.81 g/mol. Its IUPAC name is (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126392784
Molecular FormulaC26H21BrClNO9
Molecular Weight606.81 g/mol
Exact Mass605.01
IUPAC Name(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C26H21BrClNO9/c1-35-17-7-3-5-14(11-17)25(33)37-21(23(30)29-20-10-9-16(27)13-19(20)28)22(24(31)32)38-26(34)15-6-4-8-18(12-15)36-2/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
InChIKeyVBGYVLFZOAVCBQ-FGZHOGPDSA-N
XLogP4.59
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126382634
(2R,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380550
(2S,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380552
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387782
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387785
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
(2R,3R)-4-(5-bromo-2-methoxyanilino)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126386006

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126392784) is (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is VBGYVLFZOAVCBQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H21BrClNO9/c1-35-17-7-3-5-14(11-17)25(33)37-21(23(30)29-20-10-9-16(27)13-19(20)28)22(24(31)32)38-26(34)15-6-4-8-18(12-15)36-2/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 606.81 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126392784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).