(3S)-3-amino-1-chloro-4-phenylbutan-2-one

• ChemBase ID: 2848
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(C(=O)[C@@H](N)Cc1ccccc1)Cl
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
• InChIKey: CNNSBPMDYXZFTQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-chloro-4-phenylbutan-2-one
• IUPAC Traditional name: (3S)-3-amino-1-chloro-4-phenylbutan-2-one
• Synonyms: Phenylalanylmethane; L-Phe-CMK; L-F-CMK; L-Phe-Chloromethylketone; PHENYLALANYLMETHYLCHLORIDE

Database IDs

• CAS Number: 25487-25-6; 5440-27-7
• PubChem SID: 99444845; 160966295
• PubChem CID: 4369560

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16482495
• LogD (pH = 7.4): 1.4943755
• Log P: 1.9445844
• Molar Refractivity: 53.4206 cm^3
• Polarizability: 21.109062 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -2.51
• Solubility (Water): 6.06e-01 g/l

DETAILS

DrugBank - DB08374

Drug information: experimental

DrugBank - DB03149

Drug information: experimental