(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid

C15H11I4NO4 — CID 22825267

IUPAC(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
SMILES[3H]C(c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)[C@@]([3H])(C(=O)O)N([3H])[3H]
InChIInChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i3T,12T/hT2/t3?,12-
InChIKeyXUIIKFGFIJCVMT-KKXYSEGCSA-N
MW784.90 g/mol
LogP4.56
Rot. Bonds6

About (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid

(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid (PubChem CID 22825267) has the molecular formula C15H11I4NO4 and a molecular weight of 784.90 g/mol. Its IUPAC name is (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
PubChem CID22825267
Molecular FormulaC15H11I4NO4
Molecular Weight784.90 g/mol
Exact Mass784.72
IUPAC Name(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
SMILES[3H]C(c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)[C@@]([3H])(C(=O)O)N([3H])[3H]
InChIInChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i3T,12T/hT2/t3?,12-
InChIKeyXUIIKFGFIJCVMT-KKXYSEGCSA-N
XLogP4.56
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid?
The IUPAC name of (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid (CID 22825267) is (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid.
What is the SMILES notation for (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid?
The canonical SMILES for (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid is [3H]C(c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)[C@@]([3H])(C(=O)O)N([3H])[3H].
What is the InChIKey of (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid?
The InChIKey is XUIIKFGFIJCVMT-KKXYSEGCSA-N. The full InChI is InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i3T,12T/hT2/t3?,12-.
What are the key properties of (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid?
(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid has a molecular weight of 784.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid is sourced from PubChem (CID 22825267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).