(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 1539
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1c(ccc2ccccc12)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
• InChIKey: JPZXHKDZASGCLU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(naphthalen-2-yl)propanoic acid; rac-(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: @β-(2-naphthyl)-alanine; β-(2-naphthyl)-alanine; rac-(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
• Synonyms: 3-Naphth-2-yl-L-alanine; 3-(2-Naphthyl)-L-alanine; Beta-(2-Naphthyl)-Alanine; L-3-(2-NAPHTHYL)ALANINE; 3-(2-Naphthyl)-L-alanine; 3-(2-Naphthyl)-DL-alanine

Database IDs

• CAS Number: 14108-60-2; 58438-03-2
• MDL Number: MFCD00066087
• PubChem SID: 46506480; 24897705; 160964996
• PubChem CID: 185915

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.607654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19489686
• LogD (pH = 7.4): -0.19816035
• Log P: -0.19468407
• Molar Refractivity: 61.5665 cm^3
• Polarizability: 25.419708 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.41
• LOG S: -3.03
• Solubility (Water): 2.01e-01 g/l

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02151731

Crystalline

DrugBank - DB01766

Drug information: experimental