(2S)-2-amino-3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 813569
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)([C@H](Cc1ccc(cc1)C(C)C)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H17NO2/c1-8(2)10-5-3-9(4-6-10)7-11(13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1
• InChIKey: CYHRSNOITZHLJN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-isopropylphenyl)propanoic acid
• Synonyms: (S)-2-AMINO-3-(4-ISOPROPYL-PHENYL)PROPIONIC ACID

Database IDs

• CAS Number: 216007-00-0

CALCULATED PROPERTIES

• Acid pKa: 2.6610668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.060651306
• LogD (pH = 7.4): 0.057667013
• Log P: 0.060911495
• Molar Refractivity: 59.3071 cm^3
• Polarizability: 23.332308 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%