Tert-Butyloxycarbonylcholecystokinin-8
[CAS# 27220-86-6]

Identification

• Name: Tert-Butyloxycarbonylcholecystokinin-8
• Synonyms: (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-4-Hydroxy-4-Oxo-Butanoyl]Amino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-4-Hydroxy-1,4-Dioxobutyl]Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-4-Hydroxy-4-Keto-Butanoyl]Amino]-3-(4-Sulfoxyphenyl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₄H₇₀N₁₀O₁₈S₃
• Molecular Weight: 1243.38
• CAS Registry Number: 27220-86-6
• SMILES: [C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(OC(C)(C)C)=O)CC(=O)O)CC1=CC=C(O[S](=O)(=O)O)C=C1)CCSC)(CC2=C[NH]C3=C2C=CC=C3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)CC(=O)O)CCSC
• InChI: 1S/C54H70N10O18S3/c1-54(2,3)81-53(77)64-42(27-45(68)69)52(76)62-39(24-31-15-17-33(18-16-31)82-85(78,79)80)49(73)59-36(19-21-83-4)47(71)57-29-43(65)58-40(25-32-28-56-35-14-10-9-13-34(32)35)50(74)60-37(20-22-84-5)48(72)63-41(26-44(66)67)51(75)61-38(46(55)70)23-30-11-7-6-8-12-30/h6-18,28,36-42,56H,19-27,29H2,1-5H3,(H2,55,70)(H,57,71)(H,58,65)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,77)(H,66,67)(H,68,69)(H,78,79,80)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: VYZPDDMAEHQPQW-FVMQRRFMSA-N

Properties

• Density: 1.405g/cm³ (Cal.)