| CAS Number | 880479-04-9 |
| Catalog Number | AG01BHO2(AGN-PC-0OLFDY) |
| Chemical Name | 3-(1H-Indol-3-yl)-2-(3-methylbutanamido)propanoic acid |
| IUPAC Name | 3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid |
| InChI | InChI=1S/C16H20N2O3/c1-10(2)7-15(19)18-14(16(20)21)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21) |
| InChI Key | WZQGWIDABKSUST-UHFFFAOYSA-N |
| MDL Number | MFCD09044198 |
| Molecular Formula | C16H20N2O3 |
| Molecular Weight | 288.3416 |
| SMILES | CC(CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C |
| Synonyms | 3-(1H-indol-3-yl)-2-(3-methylbutanamido)propanoic acid,
880479-04-9,
SCHEMBL10030546,
CTK6A6357,
AKOS000128159,
AKOS016051031,
3-(1H-INDOL-3-YL)-2-[(3-METHYLBUTANOYL)AMINO]PROPANOIC ACID,
|
| Complexity | 384 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 288.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 288.347g/mol |
| Monoisotopic Mass | 288.147g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 82.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number