(3S)-3-amino-3-(3-methylphenyl)propanoic acid

• ChemBase ID: 812807
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)C)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)C)N
• InChI: InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: HMLYKNGYKKJNLC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3-methylphenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(3-METHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 701907-44-0

CALCULATED PROPERTIES

• Acid pKa: 4.145562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8906579
• LogD (pH = 7.4): -0.8766029
• Log P: -0.8761195
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.64838 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%