(3S)-3-amino-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 812810
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)O)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)O)N
• InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: JYPHNHPXFNEZBR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 152786-27-1

CALCULATED PROPERTIES

• Acid pKa: 3.5683942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6965508
• LogD (pH = 7.4): -1.6991253
• Log P: -1.6938763
• Molar Refractivity: 46.9665 cm^3
• Polarizability: 18.510225 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%