2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid

C18H20INO6S — CID 90266326

IUPAC2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(I)c(CC(N)C(=O)O)c2)cc1
InChIInChI=1S/C18H20INO6S/c1-12-2-5-15(6-3-12)27(23,24)26-9-8-25-14-4-7-16(19)13(10-14)11-17(20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,21,22)
InChIKeyWCKQKLITABGHKI-UHFFFAOYSA-N
MW505.33 g/mol
LogP2.34
Rot. Bonds9

About 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid

2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid (PubChem CID 90266326) has the molecular formula C18H20INO6S and a molecular weight of 505.33 g/mol. Its IUPAC name is 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
PubChem CID90266326
Molecular FormulaC18H20INO6S
Molecular Weight505.33 g/mol
Exact Mass505.01
IUPAC Name2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(I)c(CC(N)C(=O)O)c2)cc1
InChIInChI=1S/C18H20INO6S/c1-12-2-5-15(6-3-12)27(23,24)26-9-8-25-14-4-7-16(19)13(10-14)11-17(20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,21,22)
InChIKeyWCKQKLITABGHKI-UHFFFAOYSA-N
XLogP2.34
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid (CID 90266326) is 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)OCCOc2ccc(I)c(CC(N)C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid?
The InChIKey is WCKQKLITABGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO6S/c1-12-2-5-15(6-3-12)27(23,24)26-9-8-25-14-4-7-16(19)13(10-14)11-17(20)18(21)22/h2-7,10,17H,8-9,11,20H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid?
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid has a molecular weight of 505.33 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 90266326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).