(2R,3S)-3-amino-4-phenylbutan-2-ol

• ChemBase ID: 6038
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N[C@H]([C@H](O)C)Cc1ccccc1
• Canonical SMILES: N[C@H]([C@H](O)C)Cc1ccccc1
• InChI: InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10+/m1/s1
• InChIKey: SMZUMFSKQVVOOV-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-amino-4-phenylbutan-2-ol
• IUPAC Traditional name: (2R,3S)-3-amino-4-phenylbutan-2-ol
• Synonyms: 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL

Database IDs

• PubChem SID: 160969463; 99444896
• PubChem CID: 5288576

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8113272
• LogD (pH = 7.4): -0.8514834
• Log P: 1.1739155
• Molar Refractivity: 49.6677 cm^3
• Polarizability: 19.778164 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.07
• LOG S: -1.35
• Solubility (Water): 7.43e+00 g/l

DETAILS

DrugBank - DB08425

Drug information: experimental