(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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Related Compounds

tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate
CID 58936512
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688
(2S)-2-(3-methoxy-2-oxo-1-pyridinyl)propanoic acid
CID 93203665
2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 11703116
N-[4-(benzylsulfonylamino)phenyl]acetamide
CID 743927
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115188
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861
N-(2-iodophenyl)-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106030313
2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide
CID 10218630
2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-3-methoxypropanoic acid
CID 18172505
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707

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).