Basic information
- CAS
21394-50-3- Standard SMILES
CCCCCCCC(=O)NC(CCSC)C(=O)O- InChIKey
QZNATRWVQKQCCC-UHFFFAOYSA-N- Molecular formula
- C13H25NO3S
- Average molar mass
- 275.41 g/mol
- Monoisotopic mass
- 275.15551466
Names & identifiers
- Preferred name
- N-(1-oxooctyl)-DL-methionine
- IUPAC
- 4-methylsulfanyl-2-(octanoylamino)butanoic acid
- English name
- N-(1-oxooctyl)-DL-methionine
- Molecular formula
- C13H25NO3S
- Molecular weight
- 275.41
Names & synonyms
N-(1-Oxooctyl)-DL-methionineN-Octanoyl-DL-methionineEINECS 244-360-9DTXSID501313261NSC 341031RefChem:823657DTXCID101743082244-360-921394-50-34-methylsulfanyl-2-(octanoylamino)butanoic acid4-(METHYLSULFANYL)-2-OCTANAMIDOBUTANOIC ACIDn-octanoylmethionine
Show more names
Methionine, N-(1-oxooctyl)-N-(1-Oxoocthyl)-DL-methionine4-(Methylthio)-2-octanamidobutanoic acid
N-Octanoyl L-Methionine35440-75-6NSC341031SCHEMBL7180752QZNATRWVQKQCCC-UHFFFAOYSA-NWAA39450AKOS005881768NSC-341031
Database identifiers
- CAS
21394-50-3- PubChem CID
- 89492
- DTXSID
DTXSID501313261- EC Number
- 244-360-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Boiling point
- 490.631 · 490.631±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.067 · 1.067±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.529 · 3.529±0.10(predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
深圳市创鑫生物科技有限公司13417589054 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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