(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid

C15H13I2NO4 — CID 21116861

IUPAC(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(O)cc2I)cc1I)C(=O)O
InChIInChI=1S/C15H13I2NO4/c16-11-7-10(3-1-8(11)5-13(18)15(20)21)22-14-4-2-9(19)6-12(14)17/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1
InChIKeyIIHRVRXVMNFVFY-ZDUSSCGKSA-N
MW525.08 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid

(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid (PubChem CID 21116861) has the molecular formula C15H13I2NO4 and a molecular weight of 525.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
PubChem CID21116861
Molecular FormulaC15H13I2NO4
Molecular Weight525.08 g/mol
Exact Mass524.89
IUPAC Name(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(O)cc2I)cc1I)C(=O)O
InChIInChI=1S/C15H13I2NO4/c16-11-7-10(3-1-8(11)5-13(18)15(20)21)22-14-4-2-9(19)6-12(14)17/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1
InChIKeyIIHRVRXVMNFVFY-ZDUSSCGKSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 53.35
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

2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
CID 22908655
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanamide
CID 127256924
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
(2S)-2-amino-3-(4-hydroxy-2-phosphonophenyl)propanoic acid
CID 57008274
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
(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
(2S)-2-amino-3-[4-hydroxy-2-(4-hydroxyphenyl)phenyl]propanoic acid
CID 152754952
(2S)-2-amino-3-[4-(4-hydroxy-2,3-diiodophenoxy)-2,3-diiodophenyl]propanoic acid
CID 66973555
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid (CID 21116861) is (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid is N[C@@H](Cc1ccc(Oc2ccc(O)cc2I)cc1I)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid?
The InChIKey is IIHRVRXVMNFVFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13I2NO4/c16-11-7-10(3-1-8(11)5-13(18)15(20)21)22-14-4-2-9(19)6-12(14)17/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid?
(2S)-2-amino-3-[4-(4-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid has a molecular weight of 525.08 g/mol, XLogP of 3.35, 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-hydroxy-2-iodophenoxy)-2-iodophenyl]propanoic acid is sourced from PubChem (CID 21116861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).