(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid

C15H15IN2O5S — CID 58936521

IUPAC(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C15H15IN2O5S/c1-10(15(20)21)18-8-2-3-13(14(18)19)17-24(22,23)9-11-4-6-12(16)7-5-11/h2-8,10,17H,9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyUPKJBOSXQRYDJL-JTQLQIEISA-N
MW462.27 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid

(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 58936521) has the molecular formula C15H15IN2O5S and a molecular weight of 462.27 g/mol. Its IUPAC name is (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid
PubChem CID58936521
Molecular FormulaC15H15IN2O5S
Molecular Weight462.27 g/mol
Exact Mass461.97
IUPAC Name(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C15H15IN2O5S/c1-10(15(20)21)18-8-2-3-13(14(18)19)17-24(22,23)9-11-4-6-12(16)7-5-11/h2-8,10,17H,9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyUPKJBOSXQRYDJL-JTQLQIEISA-N
XLogP2.04
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid (CID 58936521) is (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid is C[C@@H](C(=O)O)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O.
What is the InChIKey of (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is UPKJBOSXQRYDJL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15IN2O5S/c1-10(15(20)21)18-8-2-3-13(14(18)19)17-24(22,23)9-11-4-6-12(16)7-5-11/h2-8,10,17H,9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid?
(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 462.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 58936521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).