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

• ChemBase ID: 77388
• 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-/m0/s1
• InChIKey: PECGVEGMRUZOML-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149597-91-1; 149597-92-2
• MDL Number: MFCD01631989; MFCD01631990
• PubChem SID: 162042261; 24888843
• PubChem CID: 162977

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: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25
• Safety Statements: 36-45; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C15H15NO2

DETAILS

Sigma Aldrich - 86998

Packaging
1 g in poly tube