2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid

C13H15I2NO4 — CID 79265847

IUPAC2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H15I2NO4/c1-13(2,3)16(6-10(17)18)12(20)8-4-7(14)5-9(15)11(8)19/h4-5,19H,6H2,1-3H3,(H,17,18)
InChIKeyYCWYGKDMKWEOMF-UHFFFAOYSA-N
MW503.07 g/mol
LogP2.93
Rot. Bonds3

About 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid

2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid (PubChem CID 79265847) has the molecular formula C13H15I2NO4 and a molecular weight of 503.07 g/mol. Its IUPAC name is 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
PubChem CID79265847
Molecular FormulaC13H15I2NO4
Molecular Weight503.07 g/mol
Exact Mass502.91
IUPAC Name2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H15I2NO4/c1-13(2,3)16(6-10(17)18)12(20)8-4-7(14)5-9(15)11(8)19/h4-5,19H,6H2,1-3H3,(H,17,18)
InChIKeyYCWYGKDMKWEOMF-UHFFFAOYSA-N
XLogP2.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.07
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid (CID 79265847) is 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid?
The InChIKey is YCWYGKDMKWEOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I2NO4/c1-13(2,3)16(6-10(17)18)12(20)8-4-7(14)5-9(15)11(8)19/h4-5,19H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid?
2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid has a molecular weight of 503.07 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid is sourced from PubChem (CID 79265847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).