(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid

C29H24INO4 — CID 10627009

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O
InChIInChI=1S/C29H24INO4/c30-23-10-6-7-21(17-23)19-35-24-15-13-20(14-16-24)18-27(29(33)34)31-26-12-5-4-11-25(26)28(32)22-8-2-1-3-9-22/h1-17,27,31H,18-19H2,(H,33,34)/t27-/m0/s1
InChIKeyXGXHOVRCWULHEO-MHZLTWQESA-N
MW577.42 g/mol
LogP6.21
Rot. Bonds10

About (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid (PubChem CID 10627009) has the molecular formula C29H24INO4 and a molecular weight of 577.42 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid
PubChem CID10627009
Molecular FormulaC29H24INO4
Molecular Weight577.42 g/mol
Exact Mass577.08
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O
InChIInChI=1S/C29H24INO4/c30-23-10-6-7-21(17-23)19-35-24-15-13-20(14-16-24)18-27(29(33)34)31-26-12-5-4-11-25(26)28(32)22-8-2-1-3-9-22/h1-17,27,31H,18-19H2,(H,33,34)/t27-/m0/s1
InChIKeyXGXHOVRCWULHEO-MHZLTWQESA-N
XLogP6.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.42
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid (CID 10627009) is (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is XGXHOVRCWULHEO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24INO4/c30-23-10-6-7-21(17-23)19-35-24-15-13-20(14-16-24)18-27(29(33)34)31-26-12-5-4-11-25(26)28(32)22-8-2-1-3-9-22/h1-17,27,31H,18-19H2,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 577.42 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[(3-iodophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10627009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).