(3S)-3-amino-3-(4-propylphenyl)propanoic acid

• ChemBase ID: 810183
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)CCC)N)O
• Canonical SMILES: CCCc1ccc(cc1)[C@H](CC(=O)O)N
• InChI: InChI=1S/C12H17NO2/c1-2-3-9-4-6-10(7-5-9)11(13)8-12(14)15/h4-7,11H,2-3,8,13H2,1H3,(H,14,15)/t11-/m0/s1
• InChIKey: JPRNUAIHZPMLDS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-propylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-propylphenyl)propanoic acid
• Synonyms: (3S)-3-AMINO-3-[4-(METHYLETHYL)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9998634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0027513492
• LogD (pH = 7.4): 0.0124889305
• Log P: 0.013072723
• Molar Refractivity: 59.2288 cm^3
• Polarizability: 23.33059 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%