(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide

• ChemBase ID: 131179
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N
• Canonical SMILES: COc1cc(NC(=O)[C@@H](N)C)cc2c1cccc2
• InChI: InChI=1S/C14H16N2O2/c1-9(15)14(17)16-11-7-10-5-3-4-6-12(10)13(8-11)18-2/h3-9H,15H2,1-2H3,(H,16,17)/t9-/m0/s1
• InChIKey: HHHWOVLNFWAAAF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide
• Synonyms: L-Alanine 4-methoxy-β-naphthylamide

Database IDs

• CAS Number: 4467-67-8
• MDL Number: MFCD00055901
• PubChem SID: 162225457; 24890558
• PubChem CID: 688367

CALCULATED PROPERTIES

• Acid pKa: 12.9111395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86635053
• LogD (pH = 7.4): 0.8023324
• Log P: 1.687396
• Molar Refractivity: 71.688 cm^3
• Polarizability: 28.621288 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

DETAILS

Sigma Aldrich - A1541

Substrates
Fluorogenic substrate for aminopeptidase M