(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid

C14H16I3NO3 — CID 129373350

IUPAC(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1c(I)cc(I)c(N(CC)C(C)=O)c1I
InChIInChI=1S/C14H16I3NO3/c1-4-8(14(20)21)11-9(15)6-10(16)13(12(11)17)18(5-2)7(3)19/h6,8H,4-5H2,1-3H3,(H,20,21)/t8-/m1/s1
InChIKeyIXPFNDDSBURDAF-MRVPVSSYSA-N
MW627.00 g/mol
LogP4.45
Rot. Bonds5

About (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid

(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid (PubChem CID 129373350) has the molecular formula C14H16I3NO3 and a molecular weight of 627.00 g/mol. Its IUPAC name is (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid
PubChem CID129373350
Molecular FormulaC14H16I3NO3
Molecular Weight627.00 g/mol
Exact Mass626.83
IUPAC Name(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1c(I)cc(I)c(N(CC)C(C)=O)c1I
InChIInChI=1S/C14H16I3NO3/c1-4-8(14(20)21)11-9(15)6-10(16)13(12(11)17)18(5-2)7(3)19/h6,8H,4-5H2,1-3H3,(H,20,21)/t8-/m1/s1
InChIKeyIXPFNDDSBURDAF-MRVPVSSYSA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.00
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid?
The IUPAC name of (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid (CID 129373350) is (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid?
The canonical SMILES for (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid is CC[C@@H](C(=O)O)c1c(I)cc(I)c(N(CC)C(C)=O)c1I.
What is the InChIKey of (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid?
The InChIKey is IXPFNDDSBURDAF-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16I3NO3/c1-4-8(14(20)21)11-9(15)6-10(16)13(12(11)17)18(5-2)7(3)19/h6,8H,4-5H2,1-3H3,(H,20,21)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid?
(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid has a molecular weight of 627.00 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid is sourced from PubChem (CID 129373350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).