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

• ChemBase ID: 813507
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: N[C@@H](Cc1c(cccc1)OC)C(=O)O
• Canonical SMILES: COc1ccccc1C[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
• InChIKey: SEUPQWHWULSGJC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2-methoxyphenyl)propanoic acid
• Synonyms: 2-METHOXY-L-PHENYLALANINE

Database IDs

• CAS Number: 193546-31-5

CALCULATED PROPERTIES

• Molar Refractivity: 51.5795 cm^3
• Polarizability: 20.41706 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.091938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3424537
• LogD (pH = 7.4): -1.3465489
• Log P: -1.3424747

PROPERTIES

Product Information

• Purity: 98%