(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid

• ChemBase ID: 812805
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)O)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)O)N
• InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: NYHNEKBZZXSUNO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(3-HYDROXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 26049-12-7

CALCULATED PROPERTIES

• Acid pKa: 3.568889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6964874
• LogD (pH = 7.4): -1.7029881
• Log P: -1.6939194
• Molar Refractivity: 46.9665 cm^3
• Polarizability: 18.510258 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%