ethyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate

• ChemBase ID: 810716
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)([C@@](Cc1ccc(cc1)Cl)(C)N)OCC
• Canonical SMILES: CCOC(=O)[C@](Cc1ccc(cc1)Cl)(N)C
• InChI: InChI=1S/C12H16ClNO2/c1-3-16-11(15)12(2,14)8-9-4-6-10(13)7-5-9/h4-7H,3,8,14H2,1-2H3/t12-/m0/s1
• InChIKey: HKYTXRJHGDJCPV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
• Synonyms: (S)-2-AMINO-3-(4-CHLORO-PHENYL)-2-METHYL-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 21158-73-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9169744
• LogD (pH = 7.4): 2.4002397
• Log P: 2.6171277
• Molar Refractivity: 64.1521 cm^3
• Polarizability: 25.534145 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%