2,6-diamino-N-{1-[(naphthalen-2-yl)carbamoyl]ethyl}hexanamide

• ChemBase ID: 130919
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)C)N
• InChI: InChI=1S/C19H26N4O2/c1-13(22-19(25)17(21)8-4-5-11-20)18(24)23-16-10-9-14-6-2-3-7-15(14)12-16/h2-3,6-7,9-10,12-13,17H,4-5,8,11,20-21H2,1H3,(H,22,25)(H,23,24)
• InChIKey: MNETYPHAKOATDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-N-{1-[(naphthalen-2-yl)carbamoyl]ethyl}hexanamide
• IUPAC Traditional name: 2,6-diamino-N-{1-[(naphthalen-2-yl)carbamoyl]ethyl}hexanamide
• Synonyms: Lys-Ala β-naphthylamide

Database IDs

• CAS Number: 20314-31-2
• PubChem SID: 162225197
• PubChem CID: 3912574

CALCULATED PROPERTIES

• Acid pKa: 12.717576
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.3402033
• LogD (pH = 7.4): -2.2370765
• Log P: 1.1766477
• Molar Refractivity: 99.8344 cm^3
• Polarizability: 39.880783 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 8
• 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 - L5138

Substrates
Substrate for dipeptidyl aminopeptidase II