Mls003171144
Basic information
- CAS
72722-20-4- Standard SMILES
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)OCc1ccccc1- InChIKey
KBUBKWOCCWWQPP-UHFFFAOYSA-N- Molecular formula
- C25H31N3O6
- Average molar mass
- 469.5 g/mol
- Monoisotopic mass
- 469.22128572
Names & identifiers
- Preferred name
- Mls003171144
- IUPAC
- benzyl 2-[[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetate
- English name
- Carbobenzyloxyvalylglycylglycine benzyl ester
- Molecular formula
- C25H31N3O6
- Molecular weight
- 469.53
Names & synonyms
MLS00317114472722-20-4DTXSID20320272CARBOBENZYLOXYVALYLGLYCYLGLYCINE BENZYL ESTERRefChem:819057DTXCID60271395667-899-5NSC356836AKOS024432559NSC-356836SMR001875052Benzyl N-[(benzyloxy)carbonyl]leucylglycylglycinate
Show more names
Glycine, N-[N-[N-[(phenylmethoxy)carbonyl]-L-leucyl]glycyl]-, phenylmethyl ester (9CI)
Database identifiers
- CAS
72722-20-4- PubChem CID
- 337782
- DTXSID
DTXSID20320272- EC Number
- 667-899-5
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 657
Physicochemical properties
- Melting point
- 122 · 122-123 °C(Solv: ethyl acetate (141-78-6); ligroine (8032-32-4))
- Boiling point
- 712.9 · 712.9±60.0 °C(Predicted)
- Density
- 1.194 · 1.194±0.06 g/cm3(Predicted)
- pka
- 11.13 · 11.13±0.46(Predicted)
- 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 39 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
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Related reactions
0 records
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Compound notes
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