2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid

C16H13Cl2I2NO3 — CID 22035602

IUPAC2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(OCc2c(Cl)cccc2Cl)c(I)c1)C(=O)O
InChIInChI=1S/C16H13Cl2I2NO3/c17-10-2-1-3-11(18)9(10)7-24-15-12(19)4-8(5-13(15)20)6-14(21)16(22)23/h1-5,14H,6-7,21H2,(H,22,23)
InChIKeyXAFBBHLJEQSWJF-UHFFFAOYSA-N
MW592.00 g/mol
LogP4.74
Rot. Bonds6

About 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid

2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid (PubChem CID 22035602) has the molecular formula C16H13Cl2I2NO3 and a molecular weight of 592.00 g/mol. Its IUPAC name is 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
PubChem CID22035602
Molecular FormulaC16H13Cl2I2NO3
Molecular Weight592.00 g/mol
Exact Mass590.84
IUPAC Name2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(OCc2c(Cl)cccc2Cl)c(I)c1)C(=O)O
InChIInChI=1S/C16H13Cl2I2NO3/c17-10-2-1-3-11(18)9(10)7-24-15-12(19)4-8(5-13(15)20)6-14(21)16(22)23/h1-5,14H,6-7,21H2,(H,22,23)
InChIKeyXAFBBHLJEQSWJF-UHFFFAOYSA-N
XLogP4.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.00
LogP ≤ 54.74
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

(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
2-amino-3-[2-chloro-6-(methoxymethyl)phenyl]propanoic acid
CID 117361170
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
CID 167720105
(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
CID 158501732
CID 158501732
disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
CID 157182784

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid (CID 22035602) is 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid is NC(Cc1cc(I)c(OCc2c(Cl)cccc2Cl)c(I)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid?
The InChIKey is XAFBBHLJEQSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2I2NO3/c17-10-2-1-3-11(18)9(10)7-24-15-12(19)4-8(5-13(15)20)6-14(21)16(22)23/h1-5,14H,6-7,21H2,(H,22,23).
What are the key properties of 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid?
2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid has a molecular weight of 592.00 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 22035602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).