Alanine, N-(3-acetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)-, DL-
Basic information
- CAS
57469-51-9- Standard SMILES
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NC(C)C(=O)O)c1I- InChIKey
HSGXTFDCAGKVDK-UHFFFAOYSA-N- Molecular formula
- C14H14I3N3O5
- Average molar mass
- 684.99 g/mol
- Monoisotopic mass
- 684.8068
Names & identifiers
- Preferred name
- Alanine, N-(3-acetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)-, DL-
- IUPAC
- 2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic acid
Names & synonyms
BRN 2913622DL-N-(3-Acetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)alanine57469-51-9ALANINE, N-(3-ACETAMIDO-5-METHYLCARBAMOYL-2,4,6-TRIIODOBENZOYL)-, DL-RefChem:318002SCHEMBL11695253DTXSID20972997N-(Hydroxy{3-[(1-hydroxyethylidene)amino]-5-[hydroxy(methylimino)methyl]-2,4,6-triiodophenyl}methylidene)alanine
Database identifiers
- CAS
57469-51-9- PubChem CID
- 42366
- DTXSID
DTXSID20972997
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 562
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Compound notes
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