beta-Alanine, N-(2-((4-butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)-
Basic information
- CAS
172798-57-1- Standard SMILES
CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)NCCC(=O)O)cc1- InChIKey
PLQPVHDAKQRIDG-PGMHBOJBSA-N- Molecular formula
- C24H28N2O6
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.19473662
Names & identifiers
- Preferred name
- beta-Alanine, N-(2-((4-butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)-
- IUPAC
- 3-[[(Z)-2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
- English name
- (E)-3-(2-(4-butoxybenzamido)-3-(4-methoxyphenyl)acrylamido)propanoic acid
- Molecular formula
- C24H28N2O6
- Molecular weight
- 440.49
Names & synonyms
172798-57-1beta-Alanine, N-(2-((4-butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)-RefChem:1079592N-(2-((4-Butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)beta-alanineSCHEMBL7828680AKOS024428648N-[(2Z)-2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)-2-propenoyl]-beta-alanine(E)-3-(2-(4-butoxybenzamido)-3-(4-methoxyphenyl)acrylamido)propanoic acid3-(2-(4-BUTOXY-BENZOYLAMINO)-3-(4-METHOXY-PHENYL)-ACRYLOYLAMINO)-PROPIONIC ACIDβ-Alanine, N-[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]-
Database identifiers
- CAS
172798-57-1- PubChem CID
- 6449062
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 769.5 · 769.5±60.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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