4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H18INO3 — CID 43397082

IUPAC4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C14H18INO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-7-5-4-6-10(11)15/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRPOXTVLXUKIWHY-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.37
Rot. Bonds5

About 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43397082) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43397082
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C14H18INO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-7-5-4-6-10(11)15/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRPOXTVLXUKIWHY-UHFFFAOYSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.37
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

3-amino-N-(2-iodophenyl)-3-methylbutanamide
CID 64684765
4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65467753
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
CID 60941573
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
(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
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
N-(2-iodophenyl)-2-propan-2-yloxyacetamide
CID 47416512
tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium
CID 9119792
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43397082) is 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is RPOXTVLXUKIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)14(3,13(18)19)8-12(17)16-11-7-5-4-6-10(11)15/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 375.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).