(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

C15H13I2NO3 — CID 141011722

IUPAC(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cc(I)c(O)c(I)c1)Nc1ccccc1
InChIInChI=1S/C15H13I2NO3/c16-11-6-9(7-12(17)14(11)19)8-13(15(20)21)18-10-4-2-1-3-5-10/h1-7,13,18-19H,8H2,(H,20,21)/t13-/m0/s1
InChIKeyQHQPNXHUKAOAJT-ZDUSSCGKSA-N
MW509.08 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (PubChem CID 141011722) has the molecular formula C15H13I2NO3 and a molecular weight of 509.08 g/mol. Its IUPAC name is (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
PubChem CID141011722
Molecular FormulaC15H13I2NO3
Molecular Weight509.08 g/mol
Exact Mass508.90
IUPAC Name(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cc(I)c(O)c(I)c1)Nc1ccccc1
InChIInChI=1S/C15H13I2NO3/c16-11-6-9(7-12(17)14(11)19)8-13(15(20)21)18-10-4-2-1-3-5-10/h1-7,13,18-19H,8H2,(H,20,21)/t13-/m0/s1
InChIKeyQHQPNXHUKAOAJT-ZDUSSCGKSA-N
XLogP3.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(furan-2-carbonylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 99067980
(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
CID 10652269
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-2-anilinopentanoic acid
CID 22847649
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
2-anilino-3-sulfanylpropanoic acid
CID 87519071
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The IUPAC name of (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (CID 141011722) is (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is O=C(O)[C@H](Cc1cc(I)c(O)c(I)c1)Nc1ccccc1.
What is the InChIKey of (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The InChIKey is QHQPNXHUKAOAJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13I2NO3/c16-11-6-9(7-12(17)14(11)19)8-13(15(20)21)18-10-4-2-1-3-5-10/h1-7,13,18-19H,8H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid has a molecular weight of 509.08 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 141011722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).