(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide

C15H18I3NO4 — CID 159230328

IUPAC(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
SMILESI.I.I.N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4.3HI/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13;;;/h1-8,14,17H,9,16H2,(H,18,19);3*1H/t14-;;;/m0.../s1
InChIKeyIKMKOQRSXMLLRK-ZSOSHZMMSA-N
MW657.02 g/mol
LogP3.99
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide (PubChem CID 159230328) has the molecular formula C15H18I3NO4 and a molecular weight of 657.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
PubChem CID159230328
Molecular FormulaC15H18I3NO4
Molecular Weight657.02 g/mol
Exact Mass656.84
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
SMILESI.I.I.N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4.3HI/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13;;;/h1-8,14,17H,9,16H2,(H,18,19);3*1H/t14-;;;/m0.../s1
InChIKeyIKMKOQRSXMLLRK-ZSOSHZMMSA-N
XLogP3.99
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.02
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide?
The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide (CID 159230328) is (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide?
The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide is I.I.I.N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide?
The InChIKey is IKMKOQRSXMLLRK-ZSOSHZMMSA-N. The full InChI is InChI=1S/C15H15NO4.3HI/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13;;;/h1-8,14,17H,9,16H2,(H,18,19);3*1H/t14-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide?
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide has a molecular weight of 657.02 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide is sourced from PubChem (CID 159230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).