(3S)-3-amino-5-phenylpentan-2-one

• ChemBase ID: 5544
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N[C@H](C(=O)C)CCc1ccccc1
• Canonical SMILES: N[C@H](C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
• InChIKey: ZDTWNRLBYDWRII-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-5-phenylpentan-2-one
• IUPAC Traditional name: (3S)-3-amino-5-phenylpentan-2-one
• Synonyms: HOMOPHENYLALANINYLMETHANE

Database IDs

• PubChem SID: 99444384; 160968972
• PubChem CID: 46937105

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.621105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5222356
• LogD (pH = 7.4): 1.1721681
• Log P: 1.8518093
• Molar Refractivity: 53.2684 cm^3
• Polarizability: 21.152819 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -2.66
• Solubility (Water): 3.92e-01 g/l

DETAILS

DrugBank - DB07913

Drug information: experimental