4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate

C9H8I2NO3- — CID 102445950

IUPAC4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
SMILESN[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1
InChIKeyNYPYHUZRZVSYKL-ZETCQYMHSA-M
MW431.98 g/mol
LogP0.92
Rot. Bonds3

About 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate

4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate (PubChem CID 102445950) has the molecular formula C9H8I2NO3- and a molecular weight of 431.98 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
PubChem CID102445950
Molecular FormulaC9H8I2NO3-
Molecular Weight431.98 g/mol
Exact Mass431.86
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
SMILESN[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1
InChIKeyNYPYHUZRZVSYKL-ZETCQYMHSA-M
XLogP0.92
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.98
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
CID 167720105
3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
CID 571893
CID 158501732
CID 158501732
disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
CID 157182784
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate?
The IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate (CID 102445950) is 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate.
What is the SMILES notation for 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate?
The canonical SMILES for 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate is N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate?
The InChIKey is NYPYHUZRZVSYKL-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate?
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate has a molecular weight of 431.98 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate is sourced from PubChem (CID 102445950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).