(2R)-2-amino-4-phenylbutanoic acid

• ChemBase ID: 77351
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C([C@@H](CCc1ccccc1)N)O
• Canonical SMILES: N[C@@H](C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
• InChIKey: JTTHKOPSMAVJFE-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-phenylbutanoic acid
• IUPAC Traditional name: homophenylalanine
• Synonyms: D-Homophenylalanine; (R)-2-Amino-4-phenylbutyric acid; D-Homophenylalanine; H-D-Homophe-OH; L-HoMophenylalanine; (R)-2-氨基-4-苯基丁酸; D-苯基丁氨酸; D-高苯丙氨酸

Database IDs

• CAS Number: 943-73-7; 82795-51-5
• MDL Number: MFCD00063091
• Beilstein Number: 4675530
• PubChem SID: 162042224; 24878096; 24857710
• PubChem CID: 6950302

CALCULATED PROPERTIES

• Acid pKa: 2.5506964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74004483
• LogD (pH = 7.4): -0.7427322
• Log P: -0.7398533
• Molar Refractivity: 49.7173 cm^3
• Polarizability: 19.728127 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C
• Optical Rotation: [α]19/D -45°, c = 1 in 3 M HCl; [α]20/D -45±1°, c = 1% in 3 M HCl

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98%
• Linear Formula: C6H5CH2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 294365

Packaging
10, 25 mg in glass bottle