3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid

C9H9I2NO3 — CID 85057067

IUPAC3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(I)cc(I)c1O
InChIInChI=1S/C9H9I2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14)
InChIKeyQRIIHACXDWJOKG-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid

3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid (PubChem CID 85057067) has the molecular formula C9H9I2NO3 and a molecular weight of 432.98 g/mol. Its IUPAC name is 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
PubChem CID85057067
Molecular FormulaC9H9I2NO3
Molecular Weight432.98 g/mol
Exact Mass432.87
IUPAC Name3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(I)cc(I)c1O
InChIInChI=1S/C9H9I2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14)
InChIKeyQRIIHACXDWJOKG-UHFFFAOYSA-N
XLogP2.08
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
CID 171235496
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid (CID 85057067) is 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid is NC(CC(=O)O)c1cc(I)cc(I)c1O.
What is the InChIKey of 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid?
The InChIKey is QRIIHACXDWJOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14).
What are the key properties of 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid?
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid has a molecular weight of 432.98 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 85057067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).