2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid

C22H25IN2O7S — CID 67706836

IUPAC2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C22H25IN2O7S/c23-16-6-10-18(11-7-16)33(29,30)25-19(14-32-21-3-1-2-12-31-21)22(28)24-17-8-4-15(5-9-17)13-20(26)27/h4-11,19,21,25H,1-3,12-14H2,(H,24,28)(H,26,27)/t19-,21?/m0/s1
InChIKeyUIIXENIEDMGDAT-ZQRQZVKFSA-N
MW588.42 g/mol
LogP2.75
Rot. Bonds10

About 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid

2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid (PubChem CID 67706836) has the molecular formula C22H25IN2O7S and a molecular weight of 588.42 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid
PubChem CID67706836
Molecular FormulaC22H25IN2O7S
Molecular Weight588.42 g/mol
Exact Mass588.04
IUPAC Name2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C22H25IN2O7S/c23-16-6-10-18(11-7-16)33(29,30)25-19(14-32-21-3-1-2-12-31-21)22(28)24-17-8-4-15(5-9-17)13-20(26)27/h4-11,19,21,25H,1-3,12-14H2,(H,24,28)(H,26,27)/t19-,21?/m0/s1
InChIKeyUIIXENIEDMGDAT-ZQRQZVKFSA-N
XLogP2.75
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 67706793
ethyl 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 19032871
methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
CID 67706835
2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-phenoxypropanoyl]amino]phenyl]acetic acid
CID 54081106
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126338622
(2R)-2-[(4-iodophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 126338611
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
2-[4-[(2,2-dicyclopropylacetyl)amino]phenyl]acetic acid
CID 120537806
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid (CID 67706836) is 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid?
The InChIKey is UIIXENIEDMGDAT-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H25IN2O7S/c23-16-6-10-18(11-7-16)33(29,30)25-19(14-32-21-3-1-2-12-31-21)22(28)24-17-8-4-15(5-9-17)13-20(26)27/h4-11,19,21,25H,1-3,12-14H2,(H,24,28)(H,26,27)/t19-,21?/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid?
2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid has a molecular weight of 588.42 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 67706836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).