(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C19H20FNO3 — CID 764190

IUPAC(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(13(2)19(23)24)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t13-,17-/m0/s1
InChIKeyBBRLINWIXHPXMR-GUYCJALGSA-N
MW329.37 g/mol
LogP3.65
Rot. Bonds6

About (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 764190) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID764190
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)O)cc1
InChIInChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(13(2)19(23)24)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t13-,17-/m0/s1
InChIKeyBBRLINWIXHPXMR-GUYCJALGSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 1083490
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963
4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 3133551
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
2-(4-fluorophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 82132590
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 764190) is (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is BBRLINWIXHPXMR-GUYCJALGSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(13(2)19(23)24)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 764190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).