(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid

C21H25NO4 — CID 1049963

IUPAC(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-13-9-14(2)11-16(10-13)12-19(15(3)21(24)25)20(23)22-17-5-7-18(26-4)8-6-17/h5-11,15,19H,12H2,1-4H3,(H,22,23)(H,24,25)/t15-,19+/m1/s1
InChIKeyLCTABTLCJSWZRG-BEFAXECRSA-N
MW355.43 g/mol
LogP3.83
Rot. Bonds7

About (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid

(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid (PubChem CID 1049963) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
PubChem CID1049963
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-13-9-14(2)11-16(10-13)12-19(15(3)21(24)25)20(23)22-17-5-7-18(26-4)8-6-17/h5-11,15,19H,12H2,1-4H3,(H,22,23)(H,24,25)/t15-,19+/m1/s1
InChIKeyLCTABTLCJSWZRG-BEFAXECRSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate
CID 3297532
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
(2R,3R)-N-(4-ethylphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanamide
CID 96538151
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094
4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 3133551
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-N-(4-methoxyphenyl)hexanamide
CID 129145601
(2S,3S)-2-ethyl-3-hydroxy-N-(4-methoxyphenyl)hexanamide
CID 11777634
(2R)-2-(7-methoxynaphthalen-2-yl)oxy-N-(4-methylphenyl)propanamide
CID 7652482
(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 41284516
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid (CID 1049963) is (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid is COc1ccc(NC(=O)[C@@H](Cc2cc(C)cc(C)c2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid?
The InChIKey is LCTABTLCJSWZRG-BEFAXECRSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-9-14(2)11-16(10-13)12-19(15(3)21(24)25)20(23)22-17-5-7-18(26-4)8-6-17/h5-11,15,19H,12H2,1-4H3,(H,22,23)(H,24,25)/t15-,19+/m1/s1.
What are the key properties of (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid?
(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 1049963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).