(S,E)-2-(3-(2-Fluorophenyl)acrylamido)-3-(4-methoxyphenyl)propanoic acid
Basic information
- CAS
1219039-66-3- Standard SMILES
COc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2F)C(=O)O)cc1- InChIKey
CPRCTQWYRUCBKH-YRYLYKBFSA-N- Molecular formula
- C19H18FNO4
- Average molar mass
- 343.3 g/mol
- Monoisotopic mass
- 343.12198622
Names & identifiers
- Preferred name
- (S,E)-2-(3-(2-Fluorophenyl)acrylamido)-3-(4-methoxyphenyl)propanoic acid
- IUPAC
- (2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
- English name
- (S,E)-2-(3-(2-fluorophenyl)acrylaMido)-3-(4-Methoxyphenyl)propanoic acid
- Molecular formula
- C19H18FNO4
- Molecular weight
- 343.35
Names & synonyms
1219039-66-3(S,E)-2-(3-(2-Fluorophenyl)acrylamido)-3-(4-methoxyphenyl)propanoic acid(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acidDTXSID60855836N-[(2E)-3-(2-Fluorophenyl)prop-2-enoyl]-O-methyl-L-tyrosine(S,E)-2-(3-(2-Fluorophenyl)acrylamido)-3-(4-methoxyphenyl)propanoicacidL-Tyrosine, N-[3-(2-fluorophenyl)-1-oxo-2-propen-1-yl]-O-methyl-
Database identifiers
- CAS
1219039-66-3- PubChem CID
- 71464005
- DTXSID
DTXSID60855836
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Boiling point
- 591.764 · 591.764±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.098 · 3.098±0.10(predicted)
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