(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

C20H22NO5- — CID 7349075

IUPAC(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H23NO5/c1-13-4-6-14(7-5-13)10-15(11-19(22)23)20(24)21-17-12-16(25-2)8-9-18(17)26-3/h4-9,12,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyPFWWSPWXOKFXDK-OAHLLOKOSA-M
MW356.40 g/mol
LogP1.95
Rot. Bonds8

About (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 7349075) has the molecular formula C20H22NO5- and a molecular weight of 356.40 g/mol. Its IUPAC name is (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID7349075
Molecular FormulaC20H22NO5-
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(OC)c(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H23NO5/c1-13-4-6-14(7-5-13)10-15(11-19(22)23)20(24)21-17-12-16(25-2)8-9-18(17)26-3/h4-9,12,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1
InChIKeyPFWWSPWXOKFXDK-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)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
CID 1333182
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
(2R)-N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 1210914
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)propanamide
CID 16876325
N'-(2,5-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2272409
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
4-(2,5-dimethoxyanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoate
CID 4285611
(2R)-N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 28565428
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-(2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918722

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 7349075) is (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is COc1ccc(OC)c(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C)cc2)c1.
What is the InChIKey of (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is PFWWSPWXOKFXDK-OAHLLOKOSA-M. The full InChI is InChI=1S/C20H23NO5/c1-13-4-6-14(7-5-13)10-15(11-19(22)23)20(24)21-17-12-16(25-2)8-9-18(17)26-3/h4-9,12,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
(3R)-4-(2,5-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-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 7349075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).