(2S)-2-amino-3-(naphthalen-1-yl)propanamide

• ChemBase ID: 5877
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N[C@@H](Cc1cccc2ccccc12)C(=O)N
• Canonical SMILES: NC(=O)[C@H](Cc1cccc2c1cccc2)N
• InChI: InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1
• InChIKey: DGFMSNJYBBNHCX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(naphthalen-1-yl)propanamide
• Synonyms: NAM NAPTHYLAMINOALANINE

Database IDs

• PubChem SID: 99444724; 160969304
• PubChem CID: 5288981

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.454798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1182387
• LogD (pH = 7.4): 0.57609755
• Log P: 1.2601492
• Molar Refractivity: 63.3887 cm^3
• Polarizability: 26.150652 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -3.23
• Solubility (Water): 1.26e-01 g/l

DETAILS

DrugBank - DB08253

Drug information: experimental