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

C21H24NO4- — CID 6969356

IUPAC(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)[C@H](C)[C@@H](Cc2ccc(C)cc2)C(=O)[O-])cc1
InChIInChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t15-,19-/m1/s1
InChIKeyDIKJOESZCPAOQZ-DNVCBOLYSA-M
MW354.43 g/mol
LogP2.58
Rot. Bonds8

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

(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 6969356) has the molecular formula C21H24NO4- and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID6969356
Molecular FormulaC21H24NO4-
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)[C@H](C)[C@@H](Cc2ccc(C)cc2)C(=O)[O-])cc1
InChIInChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t15-,19-/m1/s1
InChIKeyDIKJOESZCPAOQZ-DNVCBOLYSA-M
XLogP2.58
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 3133551
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
(2S)-5-(4-ethoxyanilino)-5-oxo-2-propan-2-ylpentanoate
CID 7372612
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
(2S)-2-[(4-ethoxyphenyl)methyl-methylamino]-N-(4-ethylphenyl)propanamide
CID 8515256
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 6969356) is (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate is CCOc1ccc(NC(=O)[C@H](C)[C@@H](Cc2ccc(C)cc2)C(=O)[O-])cc1.
What is the InChIKey of (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is DIKJOESZCPAOQZ-DNVCBOLYSA-M. The full InChI is InChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t15-,19-/m1/s1.
What are the key properties of (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 354.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6969356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).