(2R)-2-amino-3,3-diphenylpropanoic acid

• ChemBase ID: 77387
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N[C@@H](C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: N[C@H](C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m1/s1
• InChIKey: PECGVEGMRUZOML-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3,3-diphenylpropanoic acid
• IUPAC Traditional name: (2R)-2-amino-3,3-diphenylpropanoic acid
• Synonyms: (2S)-2-Amino-3,3-diphenylpropanoic acid; 3,3-Diphenyl-L-alanine; β-Phenyl-D-phenylalanine; (R)-2-Amino-3,3-diphenylpropionic acid; 3,3-Diphenyl-D-alanine; β-苯基-D-苯丙氨酸; (R)-2-氨基-3,3-二苯基丙酸; D-3,3-二苯基丙氨酸

Database IDs

• CAS Number: 149597-91-1; 149597-92-2
• MDL Number: MFCD01631990; MFCD01631989
• Beilstein Number: 4906961
• PubChem SID: 162042260; 24889213
• PubChem CID: 1520861

CALCULATED PROPERTIES

• Acid pKa: 2.4440005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3142418
• LogD (pH = 7.4): 0.31057325
• Log P: 0.3143482
• Molar Refractivity: 69.6829 cm^3
• Polarizability: 27.488144 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H15NO2

DETAILS

Sigma Aldrich - 89351

Packaging
1 g in poly tube