3-[Benzyl-(toluene-4-sulfonyl)-amino]-2-methyl-propionic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
301320-51-4- Standard SMILES
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)C(=O)O)cc1- InChIKey
KGGQQAQHEMCAKI-UHFFFAOYSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.11912932
Names & identifiers
- Preferred name
- 3-[Benzyl-(toluene-4-sulfonyl)-amino]-2-methyl-propionic acid
- IUPAC
- 3-[benzyl-(4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
- English name
- 3-[BENZYL-(TOLUENE-4-SULFONYL)-AMINO]-2-METHYL-PROPIONIC ACID
- Molecular formula
- C18H21NO4S
- Molecular weight
- 347.43
Names & synonyms
301320-51-43-[Benzyl-(toluene-4-sulfonyl)-amino]-2-methyl-propionic acid3-(N-Benzyl-4-methylphenylsulfonamido)-2-methylpropanoic acid3-[benzyl-(4-methylphenyl)sulfonylamino]-2-methylpropanoic acid3-[benzyl-(toluene-4-sulfonyl)amino]-2-methyl-propionic acidPropanoic acid,2-methyl-3-[[(4-methylphenyl)sulfonyl](phenylmethyl)amino]-Oprea1_225353Oprea1_356846CHEMBL5307061DTXSID80385908HMS1697O09AKOS000301406
Show more names
Propanoic acid, 2-methyl-3-[[(4-methylphenyl)sulfonyl](phenylmethyl)amino]-
AKOS022072742DB-047714ST50229887AG-690/127653873-(N-Benzyl-4-methylphenylsulfonamido)-2-methylpropanoicacidN-benzyl-2-methyl-N-[(4-methylphenyl)sulfonyl]-beta-alanine2-methyl-3-{[(4-methylphenyl)sulfonyl]benzylamino}propanoic acid3-(N-Benzyl-4-methylbenzene-1-sulfonamido)-2-methylpropanoic acid
Database identifiers
- CAS
301320-51-4- PubChem CID
- 2848243
- DTXSID
DTXSID80385908- ChEMBL
CHEMBL5307061
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Hazard Codes
- Xi
- 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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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