| CAS Number | 1396971-17-7 |
| Catalog Number | AG019J1O |
| Chemical Name | 2-[(2-Bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid |
| IUPAC Name | 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid |
| InChI | InChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | KQLXHMZMXYSHIG-UHFFFAOYSA-N |
| MDL Number | MFCD02366130 |
| Molecular Formula | C12H14BrNO3S |
| Molecular Weight | 332.2135 |
| SMILES | CSCCC(C(O)=O)NC(C1=C(Br)C=CC=C1)=O |
| Synonyms | 2-[(2-bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid,
1396971-17-7,
2-[(2-bromobenzoyl)amino]-4-(methylthio)butanoic acid,
AC1MZF5V,
AC1Q4HC6,
CTK7B5745,
AKOS000264129,
AKOS017269063,
MCULE-8658432671,
NE20703,
EN300-08356,
SR-01000046595,
SR-01000046595-1,
Z56941007,
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid,
CID3847081,
2-[(2-bromobenzoyl)amino]-4-methylsulfanyl-butanoic Acid,
|
| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.988g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 332.212g/mol |
| Monoisotopic Mass | 330.988g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number