(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate

C9H13I2NO5 — CID 67144406

IUPAC(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate
SMILESN[C@H](C(=O)O)C(I)c1ccc(O)cc1I.O.O
InChIInChI=1S/C9H9I2NO3.2H2O/c10-6-3-4(13)1-2-5(6)7(11)8(12)9(14)15;;/h1-3,7-8,13H,12H2,(H,14,15);2*1H2/t7?,8-;;/m0../s1
InChIKeyOPJQRIDLERYBIT-AEUOCKLGSA-N
MW469.01 g/mol
LogP0.24
Rot. Bonds3

About (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate

(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate (PubChem CID 67144406) has the molecular formula C9H13I2NO5 and a molecular weight of 469.01 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate
PubChem CID67144406
Molecular FormulaC9H13I2NO5
Molecular Weight469.01 g/mol
Exact Mass468.89
IUPAC Name(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate
SMILESN[C@H](C(=O)O)C(I)c1ccc(O)cc1I.O.O
InChIInChI=1S/C9H9I2NO3.2H2O/c10-6-3-4(13)1-2-5(6)7(11)8(12)9(14)15;;/h1-3,7-8,13H,12H2,(H,14,15);2*1H2/t7?,8-;;/m0../s1
InChIKeyOPJQRIDLERYBIT-AEUOCKLGSA-N
XLogP0.24
TPSA146.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate?
The IUPAC name of (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate (CID 67144406) is (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate.
What is the SMILES notation for (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate?
The canonical SMILES for (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate is N[C@H](C(=O)O)C(I)c1ccc(O)cc1I.O.O.
What is the InChIKey of (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate?
The InChIKey is OPJQRIDLERYBIT-AEUOCKLGSA-N. The full InChI is InChI=1S/C9H9I2NO3.2H2O/c10-6-3-4(13)1-2-5(6)7(11)8(12)9(14)15;;/h1-3,7-8,13H,12H2,(H,14,15);2*1H2/t7?,8-;;/m0../s1.
What are the key properties of (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate?
(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate has a molecular weight of 469.01 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-hydroxy-2-iodophenyl)-3-iodopropanoic acid;dihydrate is sourced from PubChem (CID 67144406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).