beta-Alanine, N-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester
Basic information
- CAS
172798-62-8- Standard SMILES
CCOC(=O)CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(OCC(C)C)cc1- InChIKey
MXTPNBVONUDCQN-UHFFFAOYSA-N- Molecular formula
- C25H30N2O5
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.21547206
Names & identifiers
- Preferred name
- beta-Alanine, N-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester
- IUPAC
- ethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoate
- English name
- ethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenyl-prop-2-en oyl]amino]propanoate
- Molecular formula
- C25H30N2O5
- Molecular weight
- 438.52
Names & synonyms
beta-Alanine, N-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester172798-62-8RefChem:1079591ethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoate(E)-ethyl 3-(2-(4-isobutoxybenzamido)-3-phenylacrylamido)propanoateethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenyl-prop-2-en oyl]amino]propanoateβ-Alanine, N-[2-[[4-(2-methylpropoxy)benzoyl]amino]-1-oxo-3-phenyl-2-propen-1-yl]-, ethyl ester
Database identifiers
- CAS
172798-62-8- PubChem CID
- 6449065
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 693.792 · 693.792±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.152 · 1.152±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.815 · 11.815±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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