(2S)-2-amino-4-(2-methoxyphenyl)butanoic acid

• ChemBase ID: 809519
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)([C@H](CCc1c(cccc1)OC)N)O
• Canonical SMILES: COc1ccccc1CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO3/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m0/s1
• InChIKey: XHMOJLCCRFYKKC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2-methoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2-methoxyphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(2-METHOXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 1089276-09-4

CALCULATED PROPERTIES

• Acid pKa: 2.1849773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8979412
• LogD (pH = 7.4): -0.90085644
• Log P: -0.89790726
• Molar Refractivity: 56.1805 cm^3
• Polarizability: 22.253963 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%