| CAS Number | 2752-40-1 |
| Catalog Number | AG01AHOG |
| Chemical Name | 4-(Methylsulfanyl)-2-(2-phenylacetamido)butanoic acid |
| IUPAC Name | 4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoic acid |
| InChI | InChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | OZQCZEAFOVHVSC-UHFFFAOYSA-N |
| MDL Number | MFCD09802489 |
| Molecular Formula | C13H17NO3S |
| Molecular Weight | 267.3440 |
| SMILES | CSCCC(C(O)=O)NC(CC1=CC=CC=C1)=O |
| Synonyms | 4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid,
2752-40-1,
SCHEMBL2331097,
AKOS000152912,
AKOS017271780,
MCULE-2635503834,
NE18517,
EN300-75324,
Z85883187,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.343g/mol |
| Monoisotopic Mass | 267.093g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number