N-[(2S)-3-(1,3-Benzodioxol-5-Yl)-2-(Mercaptomethyl)-1-Oxopropyl]-L-Alanine
[CAS# 135038-59-4]

Identification

• Name: N-[(2S)-3-(1,3-Benzodioxol-5-Yl)-2-(Mercaptomethyl)-1-Oxopropyl]-L-Alanine
• Synonyms: (2R)-2-[[(2R)-2-(1,3-Benzodioxol-5-Ylmethyl)-3-Sulfanyl-Propanoyl]Amino]Propanoic Acid; (2R)-2-[[(2R)-2-(1,3-Benzodioxol-5-Ylmethyl)-3-Mercapto-1-Oxopropyl]Amino]Propanoic Acid; (2R)-2-[[(2R)-2-(1,3-Benzodioxol-5-Ylmethyl)-3-Mercapto-Propanoyl]Amino]Propionic Acid
• Molecular Formula: C₁₄H₁₇NO₅S
• Molecular Weight: 311.35
• CAS Registry Number: 135038-59-4
• SMILES: [C@@H](C(O)=O)(NC([C@@H](CC1=CC=C2C(=C1)OCO2)CS)=O)C
• InChI: 1S/C14H17NO5S/c1-8(14(17)18)15-13(16)10(6-21)4-9-2-3-11-12(5-9)20-7-19-11/h2-3,5,8,10,21H,4,6-7H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m1/s1
• InChIKey: TXSINLUUGRGAJO-SCZZXKLOSA-N

Properties

• Density: 1.346g/cm³ (Cal.)
• Boiling point: 580.305°C at 760 mmHg (Cal.)
• Flash point: 304.758°C (Cal.)