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

C28H27NO9 — CID 126379432

IUPAC(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(OC)c1)[C@@H](OC(=O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C28H27NO9/c1-4-17-9-5-6-14-22(17)29-25(30)23(37-27(33)18-10-7-12-20(15-18)35-2)24(26(31)32)38-28(34)19-11-8-13-21(16-19)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1
InChIKeyAJGONLJXKAXABG-BJKOFHAPSA-N
MW521.52 g/mol
LogP3.74
Rot. Bonds11

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

(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126379432) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126379432
Molecular FormulaC28H27NO9
Molecular Weight521.52 g/mol
Exact Mass521.17
IUPAC Name(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(OC)c1)[C@@H](OC(=O)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C28H27NO9/c1-4-17-9-5-6-14-22(17)29-25(30)23(37-27(33)18-10-7-12-20(15-18)35-2)24(26(31)32)38-28(34)19-11-8-13-21(16-19)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1
InChIKeyAJGONLJXKAXABG-BJKOFHAPSA-N
XLogP3.74
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126382634
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126389076
(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126392784
(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,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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126379432) is (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(OC)c1)[C@@H](OC(=O)c1cccc(OC)c1)C(=O)O.
What is the InChIKey of (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is AJGONLJXKAXABG-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H27NO9/c1-4-17-9-5-6-14-22(17)29-25(30)23(37-27(33)18-10-7-12-20(15-18)35-2)24(26(31)32)38-28(34)19-11-8-13-21(16-19)36-3/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 521.52 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126379432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).