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

• ChemBase ID: 812796
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C[C@@H](c1c(cccc1)OC)N)O
• Canonical SMILES: COc1ccccc1[C@H](CC(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)8(11)6-10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
• InChIKey: UAZGIQATDPCZHH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2-methoxyphenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(2-METHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 720662-28-2

CALCULATED PROPERTIES

• Acid pKa: 3.660821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5513659
• LogD (pH = 7.4): -1.5510136
• Log P: -1.5479656
• Molar Refractivity: 51.4488 cm^3
• Polarizability: 20.414846 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%