(2S)-2-amino-3-(3-methoxyphenyl)propanoic acid

• ChemBase ID: 288437
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(O)[C@@H](N)Cc1cccc(OC)c1
• Canonical SMILES: COc1cccc(c1)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: XTXGLOBWOMUGQB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-methoxyphenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(3-methoxyphenyl)propionic acid

Database IDs

• CAS Number: 33879-32-2
• PubChem SID: 180673968
• PubChem CID: 10943394

CALCULATED PROPERTIES

• Acid pKa: 2.0882308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3424876
• LogD (pH = 7.4): -1.3461517
• Log P: -1.3424973
• Molar Refractivity: 51.5795 cm^3
• Polarizability: 20.41693 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%