(2S)-2-amino-N-(naphthalen-2-yl)butanediamide

• ChemBase ID: 134014
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1ccc2cc(ccc2c1)NC(=O)[C@H](CC(=O)N)N
• Canonical SMILES: NC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
• InChIKey: LMENXDIQSZMBBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(naphthalen-2-yl)butanediamide
• IUPAC Traditional name: (2S)-2-amino-N-(naphthalen-2-yl)butanediamide
• Synonyms: L-Asparagine β-naphthylamide

Database IDs

• CAS Number: 3313-39-1
• MDL Number: MFCD00134923
• PubChem SID: 162228291
• PubChem CID: 688379

CALCULATED PROPERTIES

• Acid pKa: 13.216267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2790402
• LogD (pH = 7.4): 0.18963383
• Log P: 0.3963128
• Molar Refractivity: 73.0824 cm^3
• Polarizability: 29.132425 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• 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