ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate

C21H25NO6 — CID 101225618

IUPACethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)[C@H](Nc1ccc(OC)cc1C)[C@@H](O)C(=O)c1ccccc1OC
InChIInChI=1S/C21H25NO6/c1-5-28-21(25)18(22-16-11-10-14(26-3)12-13(16)2)20(24)19(23)15-8-6-7-9-17(15)27-4/h6-12,18,20,22,24H,5H2,1-4H3/t18-,20-/m1/s1
InChIKeyYUHWFYUORGPAPW-UYAOXDASSA-N
MW387.43 g/mol
LogP2.60
Rot. Bonds9

About ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate

ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate (PubChem CID 101225618) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate
PubChem CID101225618
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)[C@H](Nc1ccc(OC)cc1C)[C@@H](O)C(=O)c1ccccc1OC
InChIInChI=1S/C21H25NO6/c1-5-28-21(25)18(22-16-11-10-14(26-3)12-13(16)2)20(24)19(23)15-8-6-7-9-17(15)27-4/h6-12,18,20,22,24H,5H2,1-4H3/t18-,20-/m1/s1
InChIKeyYUHWFYUORGPAPW-UYAOXDASSA-N
XLogP2.60
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
CID 101207114
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 2-[2-(2,4-dimethoxyanilino)ethylamino]propanoate
CID 42847243
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 101235083
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
2-(5-methoxy-2-methylanilino)butanamide
CID 167770796
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate (CID 101225618) is ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate is CCOC(=O)[C@H](Nc1ccc(OC)cc1C)[C@@H](O)C(=O)c1ccccc1OC.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is YUHWFYUORGPAPW-UYAOXDASSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-28-21(25)18(22-16-11-10-14(26-3)12-13(16)2)20(24)19(23)15-8-6-7-9-17(15)27-4/h6-12,18,20,22,24H,5H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate?
ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 387.43 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-(4-methoxy-2-methylanilino)-4-(2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 101225618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).