N-{[(1,1-Dioxido-1-Benzothiophen-2-Yl)Methoxy]Carbonyl}-L-Isoleucine
[CAS# 197245-22-0]

Identification

• Classification: Biochemical >> Amino acids and their derivatives >> Isoleucine derivative
• Name: N-{[(1,1-Dioxido-1-Benzothiophen-2-Yl)Methoxy]Carbonyl}-L-Isoleucine
• Synonyms: (2S,3S)-2-{[(1,1-dioxobenzo[d]thiol-2-yl)methoxy]carbonylamino}-3-methylpentanoic acid; Bsmoc-Ile-OH; N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)-L-isoleucine
• Molecular Formula: C₁₆H₁₉NO₆S
• Molecular Weight: 353.39
• CAS Registry Number: 197245-22-0
• SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)OCC1=CC2=CC=CC=C2S1(=O)=O
• InChI: 1S/C16H19NO6S/c1-3-10(2)14(15(18)19)17-16(20)23-9-12-8-11-6-4-5-7-13(11)24(12,21)22/h4-8,10,14H,3,9H2,1-2H3,(H,17,20)(H,18,19)/t10-,14-/m0/s1
• InChIKey: IOTFSDWKSLUDSZ-HZMBPMFUSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Melting point: 97-100°C (Expl.)
• Boiling point: 606.5±55.0°C at 760 mmHg (Cal.)
• Flash point: 320.6±31.5°C (Cal.)
• Refractive index: 1.579 (Cal.)