3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid

C12H14INO4 — CID 119237353

IUPAC3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)COc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO4/c1-8(12(16)17)6-14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXHIRFNVAPCISOX-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.51
Rot. Bonds6

About 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid

3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid (PubChem CID 119237353) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid
PubChem CID119237353
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)COc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO4/c1-8(12(16)17)6-14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXHIRFNVAPCISOX-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.51
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

2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62675493
N-(2-aminoethyl)-2-(4-iodophenoxy)acetamide;hydrochloride
CID 119384507
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(4-chlorophenoxy)acetamide
CID 62666128
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]acetate
CID 47102294
N-ethyl-2-[[2-(4-iodophenoxy)acetyl]amino]acetamide
CID 9076404
N-(3-hydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 65032139
2-[4-(3-methyl-2-oxobutoxy)phenoxy]-N-(2-methylpropyl)acetamide
CID 23405136
N-[(2R)-2-hydroxypropyl]-2-(4-methoxyphenoxy)acetamide
CID 83032439
N-(3-hydroxypropyl)-2-(4-iodophenoxy)acetamide
CID 78798070
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
2-(4-iodophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 7473183
2-[4-(2-aminoethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 16773407

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid (CID 119237353) is 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)COc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is XHIRFNVAPCISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c1-8(12(16)17)6-14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 363.15 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).