beta-aspartyl(4)-methylphenylalanine(7)-Neurokinin B (4-10)
[CAS# 114317-52-1]

Identification

• Name: beta-aspartyl(4)-methylphenylalanine(7)-Neurokinin B (4-10)
• Synonyms: (2S)-2-Amino-4-[[(2S)-2-[[(2S)-2-Amino-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-Oxo-Butanoic Acid; (2S)-2-Amino-4-[[(2S)-2-[[(2S)-2-Amino-1-Oxo-3-Phenylpropyl]Amino]-1-Oxo-3-Phenylpropyl]-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-Methylamino-1-Oxo-3-Phenylpropyl]Amino]-1-Oxoethyl]Amino]-1-Oxopentyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-Oxobutanoic Acid; (2S)-2-Amino-4-[[(2S)-2-[[(2S)-2-Amino-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₅H₆₀N₈O₉S
• Molecular Weight: 889.08
• CAS Registry Number: 114317-52-1
• SMILES: [C@H](C(=O)N(C([C@@H](NC([C@@H](N)CC1=CC=CC=C1)=O)CC2=CC=CC=C2)=O)C(C[C@@H](C(=O)O)N)=O)(NC([C@@H](NC(CNC([C@@H](NC)CC3=CC=CC=C3)=O)=O)CC(C)C)=O)CCSC
• InChI: 1S/C45H60N8O9S/c1-28(2)22-36(50-38(54)27-49-41(57)35(48-3)24-30-16-10-6-11-17-30)42(58)51-34(20-21-63-4)43(59)53(39(55)26-33(47)45(61)62)44(60)37(25-31-18-12-7-13-19-31)52-40(56)32(46)23-29-14-8-5-9-15-29/h5-19,28,32-37,48H,20-27,46-47H2,1-4H3,(H,49,57)(H,50,54)(H,51,58)(H,52,56)(H,61,62)/t32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: FBZNCWPOYDVAMN-DUGSHLAESA-N

Properties

• Density: 1.259g/cm³ (Cal.)