3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid

• ChemBase ID: 184241
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(CCNC(C(c1ccccc1)O)C)O
• Canonical SMILES: CC(C(c1ccccc1)O)NCCC(=O)O
• InChI: InChI=1S/C12H17NO3/c1-9(13-8-7-11(14)15)12(16)10-5-3-2-4-6-10/h2-6,9,12-13,16H,7-8H2,1H3,(H,14,15)
• InChIKey: DDGBWYKIAUAJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid

Database IDs

• PubChem SID: 164240151
• PubChem CID: 4299373

CALCULATED PROPERTIES

• Acid pKa: 3.682157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4435188
• LogD (pH = 7.4): -1.4407489
• Log P: -1.4392707
• Molar Refractivity: 60.4713 cm^3
• Polarizability: 24.032463 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds