(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid

C15H11I3N2O4 — CID 89131439

IUPAC(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(N=O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H11I3N2O4/c16-9-6-8(1-2-13(9)20-23)24-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyLDWKUNHHBAHYHT-LBPRGKRZSA-N
MW663.97 g/mol
LogP4.64
Rot. Bonds6

About (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid

(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid (PubChem CID 89131439) has the molecular formula C15H11I3N2O4 and a molecular weight of 663.97 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
PubChem CID89131439
Molecular FormulaC15H11I3N2O4
Molecular Weight663.97 g/mol
Exact Mass663.79
IUPAC Name(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(N=O)c(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C15H11I3N2O4/c16-9-6-8(1-2-13(9)20-23)24-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyLDWKUNHHBAHYHT-LBPRGKRZSA-N
XLogP4.64
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.97
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid (CID 89131439) is (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid is N[C@@H](Cc1cc(I)c(Oc2ccc(N=O)c(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid?
The InChIKey is LDWKUNHHBAHYHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11I3N2O4/c16-9-6-8(1-2-13(9)20-23)24-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12H,5,19H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid has a molecular weight of 663.97 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 89131439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).