(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol

• ChemBase ID: 5218
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C([C@H](N)C(O)[C@@H](N)Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC([C@H](Cc1ccccc1)N)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1
• InChIKey: GZBLEJZADHZBBZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol
• IUPAC Traditional name: (2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol
• Synonyms: 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE

Database IDs

• PubChem SID: 99444046; 160968647
• PubChem CID: 452307

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998068
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2679012
• LogD (pH = 7.4): -0.79986304
• Log P: 2.0930252
• Molar Refractivity: 81.9067 cm^3
• Polarizability: 32.697464 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -3.07
• Solubility (Water): 2.32e-01 g/l

DETAILS

DrugBank - DB07575

Drug information: experimental