2-(2-aminoacetamido)-N-(naphthalen-2-yl)-3-phenylpropanamide

• ChemBase ID: 130929
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1ccc(cc1)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CN
• Canonical SMILES: NCC(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)
• InChIKey: YABDXPBHLDPMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-N-(naphthalen-2-yl)-3-phenylpropanamide
• IUPAC Traditional name: 2-(2-aminoacetamido)-N-(naphthalen-2-yl)-3-phenylpropanamide
• Synonyms: Gly-Phe β-naphthylamide

Database IDs

• CAS Number: 21438-66-4
• MDL Number: MFCD00021597
• PubChem SID: 162225207; 24895376
• PubChem CID: 5026901

CALCULATED PROPERTIES

• Acid pKa: 12.561362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13539185
• LogD (pH = 7.4): 1.8236612
• Log P: 2.3961105
• Polarizability: 40.601578 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Molar Refractivity: 102.6473 cm^3

PROPERTIES

Physical Property

• Apperance: crystalline

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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - G4255

Substrates
Substrate for cathepsin C

Sigma Aldrich - G9512

Linkage
Similar to G 4255, but produced by Sigma.
Substrates
Substrate for cathepsin C