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

C28H27NO10 — CID 126380567

IUPAC(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1
InChIInChI=1S/C28H27NO10/c1-4-37-20-13-11-19(12-14-20)29-25(30)23(38-27(33)17-7-5-9-21(15-17)35-2)24(26(31)32)39-28(34)18-8-6-10-22(16-18)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyRPOHTLFOKQRVEH-DNQXCXABSA-N
MW537.52 g/mol
LogP3.58
Rot. Bonds12

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

(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126380567) has the molecular formula C28H27NO10 and a molecular weight of 537.52 g/mol. Its IUPAC name is (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126380567
Molecular FormulaC28H27NO10
Molecular Weight537.52 g/mol
Exact Mass537.16
IUPAC Name(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1
InChIInChI=1S/C28H27NO10/c1-4-37-20-13-11-19(12-14-20)29-25(30)23(38-27(33)17-7-5-9-21(15-17)35-2)24(26(31)32)39-28(34)18-8-6-10-22(16-18)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyRPOHTLFOKQRVEH-DNQXCXABSA-N
XLogP3.58
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
(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
(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
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384927
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384929
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126382634

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126380567) is (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is CCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is RPOHTLFOKQRVEH-DNQXCXABSA-N. The full InChI is InChI=1S/C28H27NO10/c1-4-37-20-13-11-19(12-14-20)29-25(30)23(38-27(33)17-7-5-9-21(15-17)35-2)24(26(31)32)39-28(34)18-8-6-10-22(16-18)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24-/m1/s1.
What are the key properties of (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 537.52 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126380567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).