(3aS-(3aalpha,4beta,6aalpha))-O-Sulfo-L-tyrosyl-D-alanylglycyl-L-phenylalanyl-L-methioninamide
[CAS# 92175-45-6]

Identification

• Name: (3aS-(3aalpha,4beta,6aalpha))-O-Sulfo-L-tyrosyl-D-alanylglycyl-L-phenylalanyl-L-methioninamide
• Synonyms: [4-[(2S)-2-Amino-3-[[(1R)-2-[[2-[[(1S)-2-[[(1S)-1-Carbamoyl-3-Methylsulfanyl-Propyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-Ethyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-3-Oxo-Propyl]Phenyl] Hydrogen Sulfate; [4-[(2S)-2-Amino-3-[[(1R)-2-[[2-[[(1S)-2-[[(
• Molecular Formula: C₂₈H₃₈N₆O₉S₂
• Molecular Weight: 666.76
• CAS Registry Number: 92175-45-6
• SMILES: [C@H](CC1=CC=C(O[S](=O)(=O)O)C=C1)(C(N[C@@H](C(=O)NCC(N[C@H](C(=O)N[C@@H](CCSC)C(=O)N)CC2=CC=CC=C2)=O)C)=O)N
• InChI: 1S/C28H38N6O9S2/c1-17(32-27(38)21(29)14-19-8-10-20(11-9-19)43-45(40,41)42)26(37)31-16-24(35)33-23(15-18-6-4-3-5-7-18)28(39)34-22(25(30)36)12-13-44-2/h3-11,17,21-23H,12-16,29H2,1-2H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,35)(H,34,39)(H,40,41,42)/t17-,21+,22+,2
• InChIKey: BXIYIIYLCQJSQI-SZOBAZRNSA-N

Properties

• Density: 1.378g/cm³ (Cal.)