| CAS Number | 367272-51-3 |
| Catalog Number | AG00CAWC(AGN-PC-0O9DIC) |
| Chemical Name | Ac-dl-phe(3-cn)-oh |
| IUPAC Name | 2-acetamido-3-(3-cyanophenyl)propanoic acid |
| InChI | InChI=1S/C12H12N2O3/c1-8(15)14-11(12(16)17)6-9-3-2-4-10(5-9)7-13/h2-5,11H,6H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | ODSLGEVQHKOHHK-UHFFFAOYSA-N |
| MDL Number | MFCD01076146 |
| Molecular Formula | C12H12N2O3 |
| Molecular Weight | 232.2353 |
| SMILES | CC(NC(C(O)=O)CC1=CC(C#N)=CC=C1)=O |
| Synonyms | Ac-Dl-Phe(3-Cn)-OH,
367272-51-3,
Ac-D-Phe(3-cn)-OH,
2-acetamido-3-(3-cyanophenyl)propanoic Acid,
(S)-2-Acetamido-3-(3-cyanophenyl)propanoic acid,
SCHEMBL6191742,
CTK7C8458,
6081AH,
MFCD01076146,
ACETYL-3-CYANO-DL-PHENYLALANINE,
C12H12N2O3,
CID11579536,
367453-00-7,
599178-70-8,
|
| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.239g/mol |
| Monoisotopic Mass | 232.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 90.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number