| CAS Number | 190910-14-6 |
| Catalog Number | AG00ADKI(AGN-PC-0QK2WU) |
| Chemical Name | DMBAP |
| IUPAC Name | (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxobutanoic acid |
| InChI | InChI=1S/C19H28N2O5/c1-19(2,3)9-10-20-14(12-16(22)23)17(24)21-15(18(25)26)11-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-/m0/s1 |
| InChI Key | YHHAZJVJJCTGLB-GJZGRUSLSA-N |
| MDL Number | MFCD30187075 |
| Molecular Formula | C19H28N2O5 |
| Molecular Weight | 364.436 |
| SMILES | C(=O)([C@@H](NCCC(C)(C)C)CC(O)=O)N[C@@H](CC1=CC=CC=C1)C(O)=O |
| UNII | K3TTN372MU |
| Synonyms | UNII-K3TTN372MU,
K3TTN372MU,
N-(3,3-Dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine,
190910-14-6,
NC-00751,
SCHEMBL759233,
L-Phenylalanine, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-,
N-(3,3-Dimethylbutyl)-L-Asp-L-Phe-OH,
J-012333,
N-(3,3-Dimethylbutyl)-L-|A-aspartyl-L-phenylalanine,
(3S)-3-{[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}-3-[(3,3-dimethylbutyl)amino]propanoic acid,
|
| Complexity | 481 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 364.2g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.442g/mol |
| Monoisotopic Mass | 364.2g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number