| CAS Number | 1396965-91-5 |
| Catalog Number | AG019NHP |
| Chemical Name | 2-({[(4-Bromophenyl)methyl]carbamoyl}amino)pentanoic acid |
| IUPAC Name | 2-[(4-bromophenyl)methylcarbamoylamino]pentanoic acid |
| InChI | InChI=1S/C13H17BrN2O3/c1-2-3-11(12(17)18)16-13(19)15-8-9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19) |
| InChI Key | QMYCCMPRJVLNQG-UHFFFAOYSA-N |
| MDL Number | MFCD09813357 |
| Molecular Formula | C13H17BrN2O3 |
| Molecular Weight | 329.1897 |
| SMILES | CCCC(C(O)=O)NC(NCC1=CC=C(Br)C=C1)=O |
| Synonyms | 2-({[(4-bromophenyl)methyl]carbamoyl}amino)pentanoic acid,
1396965-91-5,
2-({[(4-bromobenzyl)amino]carbonyl}amino)pentanoic acid,
AC1Q2UMK,
CTK6D3518,
AKOS000161643,
MCULE-3559893245,
NE32046,
EN300-40456,
Z223129686,
|
| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.194g/mol |
| Monoisotopic Mass | 328.042g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number