(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid

C16H12I4O3 — CID 123203428

IUPAC(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cc(I)c(Oc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C16H12I4O3/c1-8(16(21)22)2-9-3-13(19)15(14(20)4-9)23-12-6-10(17)5-11(18)7-12/h3-8H,2H2,1H3,(H,21,22)/t8-/m0/s1
InChIKeyFSRLVUYUSLDNRQ-QMMMGPOBSA-N
MW759.88 g/mol
LogP6.16
Rot. Bonds5

About (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid

(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid (PubChem CID 123203428) has the molecular formula C16H12I4O3 and a molecular weight of 759.88 g/mol. Its IUPAC name is (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid
PubChem CID123203428
Molecular FormulaC16H12I4O3
Molecular Weight759.88 g/mol
Exact Mass759.70
IUPAC Name(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cc(I)c(Oc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C16H12I4O3/c1-8(16(21)22)2-9-3-13(19)15(14(20)4-9)23-12-6-10(17)5-11(18)7-12/h3-8H,2H2,1H3,(H,21,22)/t8-/m0/s1
InChIKeyFSRLVUYUSLDNRQ-QMMMGPOBSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831641
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831640
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 13050885

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid (CID 123203428) is (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid is C[C@@H](Cc1cc(I)c(Oc2cc(I)cc(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid?
The InChIKey is FSRLVUYUSLDNRQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12I4O3/c1-8(16(21)22)2-9-3-13(19)15(14(20)4-9)23-12-6-10(17)5-11(18)7-12/h3-8H,2H2,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid?
(2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid has a molecular weight of 759.88 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 123203428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).