(2S)-2-formamido-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide

• ChemBase ID: 153559
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: CSCC[C@@H](C(=O)Nc1ccc2ccccc2c1)NC=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC=O
• InChI: InChI=1S/C16H18N2O2S/c1-21-9-8-15(17-11-19)16(20)18-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10-11,15H,8-9H2,1H3,(H,17,19)(H,18,20)/t15-/m0/s1
• InChIKey: SJCDRWNGPZQCPN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-formamido-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-formamido-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide
• Synonyms: N-Formyl-L-methionine β-naphthylamide

Database IDs

• CAS Number: 76078-88-1
• MDL Number: MFCD00063339
• PubChem SID: 162247698; 24894819
• PubChem CID: 7023497

CALCULATED PROPERTIES

• Acid pKa: 12.894405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2666435
• LogD (pH = 7.4): 2.2666423
• Log P: 2.2666435
• Molar Refractivity: 87.2668 cm^3
• Polarizability: 34.35234 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• 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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C16H18N2O2S