(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate

C18H17INO4- — CID 6967218

IUPAC(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C18H18INO4/c1-24-14-8-6-12(7-9-14)10-13(11-17(21)22)18(23)20-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t13-/m0/s1
InChIKeyWOUBKPFTHVGTRX-ZDUSSCGKSA-M
MW438.24 g/mol
LogP2.24
Rot. Bonds7

About (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate

(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate (PubChem CID 6967218) has the molecular formula C18H17INO4- and a molecular weight of 438.24 g/mol. Its IUPAC name is (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
PubChem CID6967218
Molecular FormulaC18H17INO4-
Molecular Weight438.24 g/mol
Exact Mass438.02
IUPAC Name(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccccc2I)cc1
InChIInChI=1S/C18H18INO4/c1-24-14-8-6-12(7-9-14)10-13(11-17(21)22)18(23)20-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t13-/m0/s1
InChIKeyWOUBKPFTHVGTRX-ZDUSSCGKSA-M
XLogP2.24
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
CID 6967220
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 2455352
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-iodophenyl)urea
CID 55697090
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
3-amino-N-(2-iodophenyl)-2-methoxypropanamide
CID 106111227
(3R)-3-[(4-bromophenyl)methyl]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
CID 1333182
1-(2-iodophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 47192993

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate (CID 6967218) is (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate is COc1ccc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccccc2I)cc1.
What is the InChIKey of (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The InChIKey is WOUBKPFTHVGTRX-ZDUSSCGKSA-M. The full InChI is InChI=1S/C18H18INO4/c1-24-14-8-6-12(7-9-14)10-13(11-17(21)22)18(23)20-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t13-/m0/s1.
What are the key properties of (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate has a molecular weight of 438.24 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6967218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).