beta-Alanine, N-(3-carbamoyl-5-methoxyacetamido-2,4,6-triiodobenzoyl)-
Basic information
- CAS
57469-53-1- Standard SMILES
COCC(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NCCC(=O)O)c1I- InChIKey
FJAOSUKULWWOPX-UHFFFAOYSA-N- Molecular formula
- C14H14I3N3O6
- Average molar mass
- 700.99 g/mol
- Monoisotopic mass
- 700.80167917
Names & identifiers
- Preferred name
- beta-Alanine, N-(3-carbamoyl-5-methoxyacetamido-2,4,6-triiodobenzoyl)-
- IUPAC
- 3-[[3-carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
- English name
- N-[3-Carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-β-alanine
- Molecular formula
- C14H14I3N3O6
- Molecular weight
- 700.99
Names & synonyms
BRN 2918821beta-ALANINE, N-(3-CARBAMOYL-5-METHOXYACETAMIDO-2,4,6-TRIIODOBENZOYL)-57469-53-1DTXSID80206083N-(3-Carbamoyl-5-methoxyacetamido-2,4,6-triiodobenzoyl)-beta-alanineRefChem:328923DTXCID80128574SCHEMBL11694944N-[3-Carbamoyl-2,4,6-triiodo-5-(2-methoxyacetamido)benzoyl]-beta-alanineN-[3-Carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-β-alanineβ-Alanine, N-[3-(aminocarbonyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]benzoyl]- (9CI)
Database identifiers
- CAS
57469-53-1- PubChem CID
- 42367
- DTXSID
DTXSID80206083- Nikkaji
- J74.965F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 564
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Compound notes
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