2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid

C15H15I2NO8S — CID 22908655

IUPAC2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
SMILESNC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H13I2NO4.H2O4S/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21;1-5(2,3)4/h1-5,7,12,19H,6,18H2,(H,20,21);(H2,1,2,3,4)
InChIKeyNEXQUIMWDMPEOV-UHFFFAOYSA-N
MW623.16 g/mol
LogP2.70
Rot. Bonds5

About 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid

2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid (PubChem CID 22908655) has the molecular formula C15H15I2NO8S and a molecular weight of 623.16 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
PubChem CID22908655
Molecular FormulaC15H15I2NO8S
Molecular Weight623.16 g/mol
Exact Mass622.86
IUPAC Name2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
SMILESNC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C15H13I2NO4.H2O4S/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21;1-5(2,3)4/h1-5,7,12,19H,6,18H2,(H,20,21);(H2,1,2,3,4)
InChIKeyNEXQUIMWDMPEOV-UHFFFAOYSA-N
XLogP2.70
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.16
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
CID 21116861
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanamide
CID 127256924
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid?
The IUPAC name of 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid (CID 22908655) is 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid.
What is the SMILES notation for 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid?
The canonical SMILES for 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid is NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid?
The InChIKey is NEXQUIMWDMPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13I2NO4.H2O4S/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21;1-5(2,3)4/h1-5,7,12,19H,6,18H2,(H,20,21);(H2,1,2,3,4).
What are the key properties of 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid?
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid has a molecular weight of 623.16 g/mol, XLogP of 2.70, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid is sourced from PubChem (CID 22908655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).