3-amino-2-{[4-(propan-2-yl)phenyl]methyl}propanoic acid

• ChemBase ID: 809794
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(C(Cc1ccc(cc1)C(C)C)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H19NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)
• InChIKey: HNKBZBRLVYQWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910443-79-7

CALCULATED PROPERTIES

• Acid pKa: 4.26497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17321691
• LogD (pH = 7.4): 0.19254781
• Log P: 0.1925819
• Molar Refractivity: 64.1641 cm^3
• Polarizability: 25.175196 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%