(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid

C9H8I3NO3 — CID 87170472

IUPAC(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid
SMILESO=C(O)[C@H](C(I)c1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H8I3NO3/c10-7(8(9(15)16)13(11)12)5-1-3-6(14)4-2-5/h1-4,7-8,14H,(H,15,16)/t7?,8-/m0/s1
InChIKeyXIERRJMJLWZDAX-MQWKRIRWSA-N
MW558.88 g/mol
LogP3.32
Rot. Bonds4

About (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid

(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid (PubChem CID 87170472) has the molecular formula C9H8I3NO3 and a molecular weight of 558.88 g/mol. Its IUPAC name is (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid.

Molecular Properties

Compound Name(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid
PubChem CID87170472
Molecular FormulaC9H8I3NO3
Molecular Weight558.88 g/mol
Exact Mass558.76
IUPAC Name(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid
SMILESO=C(O)[C@H](C(I)c1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H8I3NO3/c10-7(8(9(15)16)13(11)12)5-1-3-6(14)4-2-5/h1-4,7-8,14H,(H,15,16)/t7?,8-/m0/s1
InChIKeyXIERRJMJLWZDAX-MQWKRIRWSA-N
XLogP3.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Tyrosine
CID 6057
3',5'-Diiodo-L-tyrosine
CID 9305
Metyrosine
CID 441350
3-(4-Hydroxyphenyl)propionic acid
CID 10394
3-Iodo-L-Tyrosine
CID 439744
alpha-Methyl-p-tyrosine
CID 3125
3,5-Diiodotyrosine
CID 6181
Oxfenicine
CID 36143
D-Tyrosine
CID 71098
D-p-hydroxyphenylglycine
CID 89853
DL-Tyrosine
CID 1153
L-m-tyrosine
CID 6950578

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid?
The IUPAC name of (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid (CID 87170472) is (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid.
What is the SMILES notation for (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid?
The canonical SMILES for (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid is O=C(O)[C@H](C(I)c1ccc(O)cc1)N(I)I.
What is the InChIKey of (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid?
The InChIKey is XIERRJMJLWZDAX-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H8I3NO3/c10-7(8(9(15)16)13(11)12)5-1-3-6(14)4-2-5/h1-4,7-8,14H,(H,15,16)/t7?,8-/m0/s1.
What are the key properties of (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid?
(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid has a molecular weight of 558.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid is sourced from PubChem (CID 87170472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).