Basic information
- CAS
956374-46-2- Standard SMILES
Cc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C- InChIKey
DGRVECXJCRCMGT-NSHDSACASA-N- Molecular formula
- C13H17NO3
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.1208434
Names & identifiers
- Preferred name
- (2S)-3-methyl-2-((2-methylphenyl)formamido)butanoic acid
- IUPAC
- (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
Names & synonyms
956374-46-2(2S)-3-methyl-2-[(2-methylphenyl)formamido]butanoic acid(2S)-3-methyl-2-((2-methylphenyl)formamido)butanoic acidRefChem:398586976-450-5(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid(2-Methylbenzoyl)-l-valineSCHEMBL21274871AKOS001042430CS-0273292EN300-87583G49881
Show more names
SR-01000046959SR-01000046959-1Z56945467(2S)-3-methyl-2-[(2-methylphenyl)formamido]butanoicacid
Database identifiers
- CAS
956374-46-2- PubChem CID
- 2393671
- EC Number
- 976-450-5
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 288
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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