3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid

C13H14I3NO3 — CID 65220471

IUPAC3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C13H14I3NO3/c1-6(2)9(13(19)20)5-17-12(18)8-3-7(14)4-10(15)11(8)16/h3-4,6,9H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXMCBOYNQLLXODW-UHFFFAOYSA-N
MW612.97 g/mol
LogP3.59
Rot. Bonds5

About 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid

3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid (PubChem CID 65220471) has the molecular formula C13H14I3NO3 and a molecular weight of 612.97 g/mol. Its IUPAC name is 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
PubChem CID65220471
Molecular FormulaC13H14I3NO3
Molecular Weight612.97 g/mol
Exact Mass612.81
IUPAC Name3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C13H14I3NO3/c1-6(2)9(13(19)20)5-17-12(18)8-3-7(14)4-10(15)11(8)16/h3-4,6,9H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXMCBOYNQLLXODW-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220470
2,3,5-triiodo-N-propylbenzamide
CID 54149296
2,3,5-triiodobenzohydrazide
CID 15515243
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107013642
2-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220450
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid (CID 65220471) is 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)c1cc(I)cc(I)c1I)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid?
The InChIKey is XMCBOYNQLLXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO3/c1-6(2)9(13(19)20)5-17-12(18)8-3-7(14)4-10(15)11(8)16/h3-4,6,9H,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid?
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid has a molecular weight of 612.97 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65220471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).