(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid

C13H14I3NO3 — CID 129373346

IUPAC(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
SMILESCCC[C@@H](C(=O)O)c1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H14I3NO3/c1-3-4-7(13(19)20)10-8(14)5-9(15)12(11(10)16)17-6(2)18/h5,7H,3-4H2,1-2H3,(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyDJFPKDMQDASJED-SSDOTTSWSA-N
MW612.97 g/mol
LogP4.43
Rot. Bonds5

About (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid

(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid (PubChem CID 129373346) has the molecular formula C13H14I3NO3 and a molecular weight of 612.97 g/mol. Its IUPAC name is (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
PubChem CID129373346
Molecular FormulaC13H14I3NO3
Molecular Weight612.97 g/mol
Exact Mass612.81
IUPAC Name(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
SMILESCCC[C@@H](C(=O)O)c1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H14I3NO3/c1-3-4-7(13(19)20)10-8(14)5-9(15)12(11(10)16)17-6(2)18/h5,7H,3-4H2,1-2H3,(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyDJFPKDMQDASJED-SSDOTTSWSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-2,4,6-triiodobenzoate
CID 4611060
N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide
CID 134375378
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599
N-[3-[3-(3-acetamido-N-acetyl-2,4,6-triiodoanilino)propyl-acetylamino]-2,4,6-triiodophenyl]acetamide
CID 88683769
butoxymethyl 3-acetamido-2,4,6-triiodobenzoate
CID 20548180
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362
2-(5-iodopyrimidin-4-yl)pentanoic acid
CID 104572036
2-(2-iodo-4-nitrophenyl)pentanoic acid
CID 104572013
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate
CID 24835226
N-(3,5-diamino-2,4,6-triiodophenyl)acetamide
CID 88683947
N-(2,4,5-triiodophenyl)acetamide
CID 102056316

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid?
The IUPAC name of (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid (CID 129373346) is (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid.
What is the SMILES notation for (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid?
The canonical SMILES for (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid is CCC[C@@H](C(=O)O)c1c(I)cc(I)c(NC(C)=O)c1I.
What is the InChIKey of (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid?
The InChIKey is DJFPKDMQDASJED-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14I3NO3/c1-3-4-7(13(19)20)10-8(14)5-9(15)12(11(10)16)17-6(2)18/h5,7H,3-4H2,1-2H3,(H,17,18)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid?
(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid has a molecular weight of 612.97 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid is sourced from PubChem (CID 129373346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).