(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid

C15H12I3NO4 — CID 99713909

IUPAC(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
SMILESN[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1I)C(=O)O
InChIInChI=1S/C15H12I3NO4/c16-10-5-7(6-11(19)15(21)22)12(17)13(18)14(10)23-9-3-1-8(20)2-4-9/h1-5,11,20H,6,19H2,(H,21,22)/t11-/m1/s1
InChIKeySFFVCPCZVODTTH-LLVKDONJSA-N
MW650.98 g/mol
LogP3.95
Rot. Bonds5

About (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid

(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid (PubChem CID 99713909) has the molecular formula C15H12I3NO4 and a molecular weight of 650.98 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
PubChem CID99713909
Molecular FormulaC15H12I3NO4
Molecular Weight650.98 g/mol
Exact Mass650.79
IUPAC Name(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
SMILESN[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1I)C(=O)O
InChIInChI=1S/C15H12I3NO4/c16-10-5-7(6-11(19)15(21)22)12(17)13(18)14(10)23-9-3-1-8(20)2-4-9/h1-5,11,20H,6,19H2,(H,21,22)/t11-/m1/s1
InChIKeySFFVCPCZVODTTH-LLVKDONJSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.98
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
CID 21116861
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
CID 87421648
CID 87421648
(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
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid (CID 99713909) is (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid is N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1I)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid?
The InChIKey is SFFVCPCZVODTTH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H12I3NO4/c16-10-5-7(6-11(19)15(21)22)12(17)13(18)14(10)23-9-3-1-8(20)2-4-9/h1-5,11,20H,6,19H2,(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid?
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid has a molecular weight of 650.98 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid is sourced from PubChem (CID 99713909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).