| CAS Number | 2022956-35-8 |
| Catalog Number | AG01CADM |
| Chemical Name | 3-(Phenylmethyl)-D-histidine |
| IUPAC Name | 2-amino-3-(1-benzylimidazol-4-yl)propanoic acid |
| InChI | InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18) |
| InChI Key | NMXSWQMJOZUQKY-UHFFFAOYSA-N |
| MDL Number | MFCD00237096 |
| Molecular Formula | C13H15N3O2 |
| Molecular Weight | 245.2771 |
| NSC Number | 231954 |
| SMILES | C1=CC=C(C=C1)CN2C=C(N=C2)CC(C(=O)O)N |
| Synonyms | im-Benzyl-L-histidine,
nim-benzyl-d-histidine,
2-amino-3-(1-benzylimidazol-4-yl)propanoic acid,
2-amino-3-[1-(phenylmethyl)-4-imidazolyl]propanoic acid,
2022956-35-8,
NSC231954,
AC1L7PPL,
N-BENZYL-L-HISTIDINE,
SCHEMBL289025,
CHEMBL431929,
DTXSID60310819,
NSC-231954,
A810961,
alpha-Amino-1-benzyl-1H-imidazole-4-propionic acid,
2-azanyl-3-[1-(phenylmethyl)imidazol-4-yl]propanoic acid,
CID314478,
16832-24-9,
(S)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.282g/mol |
| Monoisotopic Mass | 245.116g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 81.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number