(2S)-6-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Hydroxy-4-Oxobutanoyl]Amino]-3-(4-Phosphonooxyphenyl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-Hydroxy-4-Oxobutanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]Hexanoic Acid
[CAS# 158999-11-2]

Identification

• Name: (2S)-6-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Hydroxy-4-Oxobutanoyl]Amino]-3-(4-Phosphonooxyphenyl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-Hydroxy-4-Oxobutanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]Hexanoic Acid
• Synonyms: (2S)-6-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Hydroxy-4-Oxo-Butanoyl]Amino]-3-(4-Phosphonooxyphenyl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-Hydroxy-4-Oxo-Butanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Hydroxy-1,4-Dioxobutyl]Amino]-1-Oxo-3-(4-Phosphonooxyphenyl)Propyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-Hydroxy-1,4-Dioxobutyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]Hexanoic Acid; (3S)-3-Amino-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-Amino-1-Carboxy-Pentyl]Carbamoyl]-3-(Methylthio)Propyl]Carbamoyl]-3-Hydroxy-3-Keto-Propyl]Carbamoyl]-3-(Methylthio)Propyl]Amino]-2-Keto-1-(4-Phosphonooxybenzyl)Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₃₃H₅₂N₇O₁₅PS₂
• Molecular Weight: 881.91
• CAS Registry Number: 158999-11-2
• SMILES: [C@H](CC1=CC=C(C=C1)O[P](=O)(O)O)(C(N[C@H](C(N[C@@H](CC(O)=O)C(N[C@H](C(N[C@@H](CCCCN)C(O)=O)=O)CCSC)=O)=O)CCSC)=O)NC([C@@H](N)CC(O)=O)=O
• InChI: 1S/C33H52N7O15PS2/c1-57-13-10-21(29(46)38-23(33(50)51)5-3-4-12-34)37-32(49)25(17-27(43)44)40-30(47)22(11-14-58-2)36-31(48)24(39-28(45)20(35)16-26(41)42)15-18-6-8-19(9-7-18)55-56(52,53)54/h6-9,20-25H,3-5,10-17,34-35H2,1-2H3,(H,36,48)(H,37,49)(H,38,46)(H,39,45)(H,40,47)(H,41,42)(H,43,44)(H,50,51)(H2,52,53,54)/t20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: VKNZVOHPRCPQGO-OOPVGHQCSA-N

Properties

• Density: 1.439g/cm³ (Cal.)