N-(1-carboxy-2-phenylethyl)phenylalanine-4-aminobenzoate
2-[4-[(2S)-2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoate
Also Known As: N-Cppab|N-(1-(R,S)-Carboxy-2-phenylethyl)-phe-p-AB|4-Piperazinylphenylboronic acid,pinacol ester|N-(1-Carboxy-2-phenylethyl)phenylalanine-4-aminobenzoate|2-[4-[(2S)-2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoate|4-(2-(((S)-1-carboxy-2-phenylethyl)amino)-3-phenylpropanamido)benzoic acid|DL-Phenylalanine, N-(2-((4-carboxyphenyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, (SP-4-1)-|2-[4-[(2S)-3-hydroxy-2-[(1-hydroxy-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]anilino]benzoate
| Molecular Formula | C25H23N2O6- |
|---|---|
| Molecular Weight | 447.1556 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 447.1556 |
| Monoisotopic Mass | 447.1556 |
| Heavy Atoms | 33 |
| Complexity | 652.0 |
Chemical Identifiers
| CAS Number | 91237-20-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(C(=O)O)N[C@@H](CC2=CC=C(C=C2)NC3=CC=CC=C3C(=O)[O-])C(=O)O |
| InChIKey | PENOWLRGYBCUSJ-KEKNWZKVSA-M |
Product Overview
N-(1-carboxy-2-phenylethyl)phenylalanine-4-aminobenzoate (CAS 91237-20-6), with molecular formula C25H23N2O6- and molecular weight 447.1556 g/mol. IUPAC: 2-[4-[(2S)-2-carboxy-2-[(1-carboxy-2-phenylethyl)amino]ethyl]anilino]benzoate.