| CAS Number | 953726-14-2 |
| Catalog Number | AG019W4Z |
| Chemical Name | 2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid |
| IUPAC Name | 2-[(3-bromophenyl)methylcarbamoylamino]-2-methylpropanoic acid |
| InChI | InChI=1S/C12H15BrN2O3/c1-12(2,10(16)17)15-11(18)14-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18) |
| InChI Key | XEMBSINYRNZZLY-UHFFFAOYSA-N |
| MDL Number | MFCD09732899 |
| Molecular Formula | C12H15BrN2O3 |
| Molecular Weight | 315.1631 |
| SMILES | CC(C(O)=O)(NC(NCC1=CC(Br)=CC=C1)=O)C |
| Synonyms | 2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid,
953726-14-2,
AC1Q1NN7,
CHEMBL3451758,
CTK7G3884,
ZINC22176242,
AKOS000141054,
MCULE-4109867459,
NE14331,
EN300-50539,
Z228391274,
Alanine, N-[[[(3-bromophenyl)methyl]amino]carbonyl]-2-methyl,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.167g/mol |
| Monoisotopic Mass | 314.027g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number