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

C19H20INO3 — CID 93036375

IUPAC(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
SMILESCc1cc(C)cc(C[C@H](CC(=O)Nc2ccccc2I)C(=O)O)c1
InChIInChI=1S/C19H20INO3/c1-12-7-13(2)9-14(8-12)10-15(19(23)24)11-18(22)21-17-6-4-3-5-16(17)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyVOUBMZDBOLZHPH-OAHLLOKOSA-N
MW437.28 g/mol
LogP4.18
Rot. Bonds6

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

(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid (PubChem CID 93036375) has the molecular formula C19H20INO3 and a molecular weight of 437.28 g/mol. Its IUPAC name is (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
PubChem CID93036375
Molecular FormulaC19H20INO3
Molecular Weight437.28 g/mol
Exact Mass437.05
IUPAC Name(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
SMILESCc1cc(C)cc(C[C@H](CC(=O)Nc2ccccc2I)C(=O)O)c1
InChIInChI=1S/C19H20INO3/c1-12-7-13(2)9-14(8-12)10-15(19(23)24)11-18(22)21-17-6-4-3-5-16(17)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyVOUBMZDBOLZHPH-OAHLLOKOSA-N
XLogP4.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
CID 166273937
N-(2-iodophenyl)-3,5-dimethylbenzamide
CID 2118558
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide
CID 3827535
1-(3,5-dimethylphenyl)-3-(2-iodophenyl)urea
CID 108869034
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
2-acetamido-N-(2-iodophenyl)acetamide
CID 60635742
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid (CID 93036375) is (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid is Cc1cc(C)cc(C[C@H](CC(=O)Nc2ccccc2I)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid?
The InChIKey is VOUBMZDBOLZHPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20INO3/c1-12-7-13(2)9-14(8-12)10-15(19(23)24)11-18(22)21-17-6-4-3-5-16(17)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid?
(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid has a molecular weight of 437.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 93036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).