(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

C20H22NO5- — CID 7745730

IUPAC(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCOc1cccc(OC)c1NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-13-7-9-14(10-8-13)11-15(12-18(22)23)20(24)21-19-16(25-2)5-4-6-17(19)26-3/h4-10,15H,11-12H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyQPJURTSCIJLXOR-OAHLLOKOSA-M
MW356.40 g/mol
LogP1.95
Rot. Bonds8

About (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 7745730) has the molecular formula C20H22NO5- and a molecular weight of 356.40 g/mol. Its IUPAC name is (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID7745730
Molecular FormulaC20H22NO5-
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCOc1cccc(OC)c1NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-13-7-9-14(10-8-13)11-15(12-18(22)23)20(24)21-19-16(25-2)5-4-6-17(19)26-3/h4-10,15H,11-12H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyQPJURTSCIJLXOR-OAHLLOKOSA-M
XLogP1.95
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
1-(2,6-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 108867766
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(2S)-2-cyano-N-(2-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 763342
1-(2-amino-4-methylphenyl)-3-(2,6-dimethoxyphenyl)urea
CID 108868071
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
1-(2-methoxyphenyl)-2-(4-methylphenyl)ethanol
CID 15638774
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 7745730) is (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is COc1cccc(OC)c1NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C)cc1.
What is the InChIKey of (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is QPJURTSCIJLXOR-OAHLLOKOSA-M. The full InChI is InChI=1S/C20H23NO5/c1-13-7-9-14(10-8-13)11-15(12-18(22)23)20(24)21-19-16(25-2)5-4-6-17(19)26-3/h4-10,15H,11-12H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 356.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 7745730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).