N-[(Benzyloxy)Carbonyl]-L-Tyrosyl-L-Valyl-N-[(3S)-5-Fluoro-1-Methoxy-1,4-Dioxo-3-Pentanyl]-L-Alaninamide
[CAS# 17666-25-0]

Identification

• Classification: Natural product >> Alkaloid
• Name: N-[(Benzyloxy)Carbonyl]-L-Tyrosyl-L-Valyl-N-[(3S)-5-Fluoro-1-Methoxy-1,4-Dioxo-3-Pentanyl]-L-Alaninamide
• Synonyms: Benzyloxycarbonyl-Tyr-Val-Ala-Asp(OMe)-fluoromethylketone; Caspase-1 Inhibitor (Fluoromethylketone); L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-tyrosyl-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- (9CI)
• Molecular Formula: C₃₁H₃₉FN₄O₉
• Molecular Weight: 630.66
• CAS Registry Number: 17666-25-0
• SMILES: FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc2ccc(O)cc2)C(C)C)C)CC(=O)OC
• InChI: 1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1
• InChIKey: MVPQJUFFTWWKBT-LBDWYMBGSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 945.244°C at 760 mmHg (Cal.)
• Flash point: 525.465°C (Cal.)
• Refractive index: 1.548 (Cal.)