(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

C18H18INO4 — CID 1075184

IUPAC(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyLTYMYLLTRHNYDT-CYBMUJFWSA-N
MW439.25 g/mol
LogP3.57
Rot. Bonds7

About (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 1075184) has the molecular formula C18H18INO4 and a molecular weight of 439.25 g/mol. Its IUPAC name is (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID1075184
Molecular FormulaC18H18INO4
Molecular Weight439.25 g/mol
Exact Mass439.03
IUPAC Name(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/t13-/m1/s1
InChIKeyLTYMYLLTRHNYDT-CYBMUJFWSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 1075184) is (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is LTYMYLLTRHNYDT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 439.25 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 1075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).