3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
Basic information
- CAS
332052-65-0- Standard SMILES
CCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1- InChIKey
GCXKFPMOZUZWMS-UHFFFAOYSA-N- Molecular formula
- C13H17NO5
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.11067264
Names & identifiers
- Preferred name
- 3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
- IUPAC
- 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
- English name
- 3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
- Molecular formula
- C13H17NO5
- Molecular weight
- 267.28
Names & synonyms
332052-65-03-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acidDTXSID60349503RefChem:279049DTXCID603005733-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid3-((Ethoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoic acid3-[(ethoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acidMLS000070363HMS2300C16CHEMBL1572061Benzenepropanoic acid, b-[(ethoxycarbonyl)amino]-4-methoxy-
Show more names
Benzenepropanoic acid, β-[(ethoxycarbonyl)amino]-4-methoxy-
SBB028046AKOS000300925AKOS016183552SMR000009662ST50241869SR-01000506397SR-01000506397-13-((Ethoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoicacid
Database identifiers
- CAS
332052-65-0- PubChem CID
- 650406
- DTXSID
DTXSID60349503- ChEMBL
CHEMBL1572061
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 456.4 · 456.4±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 4.25 · 4.25±0.10(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…