(3S)-3-amino-4-(benzyloxy)butan-2-one

• ChemBase ID: 1908
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(=O)[C@@H](N)COCc1ccccc1
• Canonical SMILES: N[C@H](C(=O)C)COCc1ccccc1
• InChI: InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
• InChIKey: ISLRAQPEXPIKDJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-(benzyloxy)butan-2-one
• IUPAC Traditional name: @3-amino-4-oxybenzyl-2-butanone
• Synonyms: 3-Amino-4-Oxybenzyl-2-Butanone

Database IDs

• PubChem SID: 46506319; 160965363
• PubChem CID: 5289348

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.322004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8359262
• LogD (pH = 7.4): 0.75267494
• Log P: 1.0716039
• Molar Refractivity: 54.9559 cm^3
• Polarizability: 21.82153 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.07
• Solubility (Water): 1.65e+00 g/l

DETAILS

DrugBank - DB02148

Drug information: experimental