| CAS Number | 861339-12-0 |
| Catalog Number | AG019LK5 |
| Chemical Name | 3-[(Aminocarbonyl)amino]-3-(3-methylphenyl)propanoic acid |
| IUPAC Name | 3-(carbamoylamino)-3-(3-methylphenyl)propanoic acid |
| InChI | InChI=1S/C11H14N2O3/c1-7-3-2-4-8(5-7)9(6-10(14)15)13-11(12)16/h2-5,9H,6H2,1H3,(H,14,15)(H3,12,13,16) |
| InChI Key | DIEWXCQMNINIJP-UHFFFAOYSA-N |
| MDL Number | MFCD09971511 |
| Molecular Formula | C11H14N2O3 |
| Molecular Weight | 222.2405 |
| SMILES | CC1=CC(C(NC(N)=O)CC(O)=O)=CC=C1 |
| Synonyms | 3-(carbamoylamino)-3-(3-methylphenyl)propanoic acid,
861339-12-0,
3-[(aminocarbonyl)amino]-3-(3-methylphenyl)propanoic acid,
EN300-31537,
AC1Q2GYP,
CTK7J1710,
AKOS034200053,
MCULE-6372793965,
NE45433,
Z335451366,
|
| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.244g/mol |
| Monoisotopic Mass | 222.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number