Mls003170840
Basic information
- CAS
86961-82-2- Standard SMILES
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(=O)OCc1ccccc1- InChIKey
CFFMJNNORXMBEJ-UHFFFAOYSA-N- Molecular formula
- C22H26N2O6
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.17908655
Names & identifiers
- Preferred name
- Mls003170840
- IUPAC
- benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
- English name
- L-Alanine,N-[N-[(phenylmethoxy)carbonyl]-L-threonyl]-, phenylmethyl ester (9CI)
- Molecular formula
- C22H26N2O6
- Molecular weight
- 414.45164
Names & synonyms
MLS00317084086961-82-2DTXSID50318667RefChem:357336DTXCID40269790NSC333739NSC-333739SMR001874757Benzyl N-[(benzyloxy)carbonyl]threonylalaninateCARBOBENZYLOXY-L-THREONYL-L-ALANINE BENZYL ESTERL-Alanine,N-[N-[(phenylmethoxy)carbonyl]-L-threonyl]-, phenylmethyl ester (9CI)
Database identifiers
- CAS
86961-82-2- PubChem CID
- 333321
- DTXSID
DTXSID50318667- EC Number
- 668-897-7
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 558
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…