(2S)-2-amino-2-(4-propylphenyl)acetic acid

• ChemBase ID: 809032
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)CCC)N
• Canonical SMILES: CCCc1ccc(cc1)[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-4-6-9(7-5-8)10(12)11(13)14/h4-7,10H,2-3,12H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: KTGRFSZWSRRBJE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(4-propylphenyl)acetic acid
• IUPAC Traditional name: (S)-amino(4-propylphenyl)acetic acid
• Synonyms: (2S)-2-AMINO-2-[4-(METHYLETHYL)PHENYL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.479426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06845816
• LogD (pH = 7.4): -0.081406325
• Log P: -0.06859528
• Molar Refractivity: 54.6045 cm^3
• Polarizability: 21.48718 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%