(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal

C15H13I2NO3 — CID 121230878

IUPAC(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
SMILESN[C@H](C=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C15H13I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-8,10,20H,5,18H2/t10-/m0/s1
InChIKeyUYEQBINQDAPKHN-JTQLQIEISA-N
MW509.08 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal (PubChem CID 121230878) has the molecular formula C15H13I2NO3 and a molecular weight of 509.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
PubChem CID121230878
Molecular FormulaC15H13I2NO3
Molecular Weight509.08 g/mol
Exact Mass508.90
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
SMILESN[C@H](C=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C15H13I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-8,10,20H,5,18H2/t10-/m0/s1
InChIKeyUYEQBINQDAPKHN-JTQLQIEISA-N
XLogP3.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
CID 159455971
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
CID 158514750
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-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal?
The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal (CID 121230878) is (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal?
The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal is N[C@H](C=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal?
The InChIKey is UYEQBINQDAPKHN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-8,10,20H,5,18H2/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal?
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal has a molecular weight of 509.08 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal is sourced from PubChem (CID 121230878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).