4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

C18H18INO3 — CID 3128931

IUPAC4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCC(c1ccccc1)C(CC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(18(22)23)11-17(21)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyCYRGVOCGSSKZEO-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.12
Rot. Bonds6

About 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid (PubChem CID 3128931) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
PubChem CID3128931
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Name4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCC(c1ccccc1)C(CC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(18(22)23)11-17(21)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyCYRGVOCGSSKZEO-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.12
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

(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
CID 3397638
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
2-(1-phenylethyl)butanedioic acid
CID 2837676
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
N-(2-iodophenyl)-2-propan-2-yloxyacetamide
CID 47416512
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
CID 93036375
3-amino-N-(2-iodophenyl)-3-methylbutanamide
CID 64684765
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The IUPAC name of 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid (CID 3128931) is 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid.
What is the SMILES notation for 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The canonical SMILES for 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid is CC(c1ccccc1)C(CC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The InChIKey is CYRGVOCGSSKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(18(22)23)11-17(21)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid has a molecular weight of 423.25 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid is sourced from PubChem (CID 3128931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).