(2S)-2-amino-4-(4-hydroxyphenyl)butanoic acid

• ChemBase ID: 812585
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)([C@H](CCc1ccc(cc1)O)N)O
• Canonical SMILES: OC(=O)[C@H](CCc1ccc(cc1)O)N
• InChI: InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1
• InChIKey: LOOZZTFGSTZNRX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(4-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(4-hydroxyphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(4-HYDROXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 185062-84-4

CALCULATED PROPERTIES

• Acid pKa: 2.1099951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0439047
• LogD (pH = 7.4): -1.0501778
• Log P: -1.0439818
• Molar Refractivity: 51.6982 cm^3
• Polarizability: 20.3472 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%