(2S)-2-amino-3-phenylpropane-1,1-diol

• ChemBase ID: 5541
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(O)(O)[C@@H](N)Cc1ccccc1
• Canonical SMILES: N[C@H](C(O)O)Cc1ccccc1
• InChI: InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1
• InChIKey: IFTWVTAUEXLCHB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenylpropane-1,1-diol
• IUPAC Traditional name: (2S)-2-amino-3-phenylpropane-1,1-diol
• Synonyms: PHENYLALANINDIOL

Database IDs

• PubChem SID: 99444381; 160968969
• PubChem CID: 445494

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852498
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.455127
• LogD (pH = 7.4): -1.0214351
• Log P: 0.39311656
• Molar Refractivity: 46.2788 cm^3
• Polarizability: 18.538004 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.01
• LOG S: -1.11
• Solubility (Water): 1.30e+01 g/l

DETAILS

DrugBank - DB07910

Drug information: experimental