Methyl N-[N-[N-[N-[(Tert-Butoxy)Carbonyl]-L-Tryptophyl]-L-Methionyl]-L-alpha-Aspartyl]-3-Phenyl-L-Alaninate
[CAS# 5262-09-9]

Identification

• Name: Methyl N-[N-[N-[N-[(Tert-Butoxy)Carbonyl]-L-Tryptophyl]-L-Methionyl]-L-alpha-Aspartyl]-3-Phenyl-L-Alaninate
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-[[(1S)-2-Methoxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-[[(1S)-2-Methoxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-1-(Benzyl)-2-Keto-2-Methoxy-Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₃₅H₄₅N₅O₉S
• Molecular Weight: 711.83
• CAS Registry Number: 5262-09-9
• EINECS: 226-074-6
• SMILES: [C@H](C(N[C@H](C(=O)OC)CC1=CC=CC=C1)=O)(NC([C@@H](NC([C@@H](NC(OC(C)(C)C)=O)CC2=C[NH]C3=C2C=CC=C3)=O)CCSC)=O)CC(=O)O
• InChI: 1S/C35H45N5O9S/c1-35(2,3)49-34(47)40-26(18-22-20-36-24-14-10-9-13-23(22)24)31(44)37-25(15-16-50-5)30(43)38-27(19-29(41)42)32(45)39-28(33(46)48-4)17-21-11-7-6-8-12-21/h6-14,20,25-28,36H,15-19H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)(H,40,47)(H,41,42)/t25-,26-,27-,28-/m0/s1
• InChIKey: IIKFSOBAQUIBGK-LJWNLINESA-N

Properties

• Density: 1.288g/cm³ (Cal.)
• Boiling point: 1030.946°C at 760 mmHg (Cal.)
• Flash point: 577.295°C (Cal.)