2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

C11H12I3NO2 — CID 3735

IUPAC2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
InChIKeyOIRFJRBSRORBCM-UHFFFAOYSA-N
MW570.93 g/mol
LogP3.74
Rot. Bonds4

About 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid (PubChem CID 3735) has the molecular formula C11H12I3NO2 and a molecular weight of 570.93 g/mol. Its IUPAC name is 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
PubChem CID3735
Molecular FormulaC11H12I3NO2
Molecular Weight570.93 g/mol
Exact Mass570.80
IUPAC Name2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
InChIKeyOIRFJRBSRORBCM-UHFFFAOYSA-N
XLogP3.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oragrafin
CID 5241
Tyropanoate Sodium
CID 541384
3-(4-Aminophenyl)propionic acid
CID 75451
Tyropanic Acid
CID 5611
3-(3-Aminophenyl)propionic acid
CID 2735406
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Acetic acid, (3-amino-2,4,6-triiodophenyl)-
CID 18389
Butyric acid, 2-(3-amino-2,4,6-triiodophenyl)-
CID 30790
3-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid
CID 210852
Hydrocinnamic acid, 3-acetamido-alpha-ethyl-2,4,6-triiodo-
CID 40001
Cinamiodyl
CID 6438254

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid?
The IUPAC name of 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid (CID 3735) is 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid is CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O.
What is the InChIKey of 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid?
The InChIKey is OIRFJRBSRORBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17).
What are the key properties of 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid?
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid has a molecular weight of 570.93 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid is sourced from PubChem (CID 3735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).