(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid

C19H21NO4 — CID 768545

IUPAC(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)Nc2ccccc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-13(19(22)23)17(12-14-8-10-16(24-2)11-9-14)18(21)20-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t13-,17+/m0/s1
InChIKeyHOAJLTHELYNXSC-SUMWQHHRSA-N
MW327.38 g/mol
LogP3.21
Rot. Bonds7

About (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid

(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid (PubChem CID 768545) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
PubChem CID768545
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)Nc2ccccc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-13(19(22)23)17(12-14-8-10-16(24-2)11-9-14)18(21)20-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t13-,17+/m0/s1
InChIKeyHOAJLTHELYNXSC-SUMWQHHRSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(2R)-N-(4-anilinophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2203307
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid (CID 768545) is (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid is COc1ccc(C[C@@H](C(=O)Nc2ccccc2)[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The InChIKey is HOAJLTHELYNXSC-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(19(22)23)17(12-14-8-10-16(24-2)11-9-14)18(21)20-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t13-,17+/m0/s1.
What are the key properties of (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid?
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 768545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).