ethyl (2R)-2-(benzylamino)-4-phenylbutanoate

• ChemBase ID: 156309
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: CCOC(=O)[C@@H](CCc1ccccc1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)[C@H](NCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C19H23NO2/c1-2-22-19(21)18(14-13-16-9-5-3-6-10-16)20-15-17-11-7-4-8-12-17/h3-12,18,20H,2,13-15H2,1H3/t18-/m1/s1
• InChIKey: QZQDNANYQAKETD-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-(benzylamino)-4-phenylbutanoate
• IUPAC Traditional name: ethyl (2R)-2-(benzylamino)-4-phenylbutanoate
• Synonyms: (-)-Ethyl R-2-(benzylamino)-4-phenylbutyrate hydrochloride; N-Benzyl-D-homophenylalanine ethyl ester hydrochloride; (+)-Ethyl (S)-2-(benzylamino)-4-phenylbutyrate hydrochloride; N-Benzyl-L-homophenylalanine ethyl ester hydrochloride

Database IDs

• CAS Number: 630102-87-3; 630102-88-4
• MDL Number: MFCD03453231
• PubChem SID: 24886861; 162250447; 24886143
• PubChem CID: 12060663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3892202
• LogD (pH = 7.4): 4.1542974
• Log P: 4.181939
• Molar Refractivity: 88.6222 cm^3
• Polarizability: 35.131477 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Optical Purity: enantiomeric ratio: ≥99:1; enantiomeric ratio: ≥99:1 (HPLC)
• Empirical Formula (Hill Notation): C19H23NO2 · HCl