(3S)-3-[[2-[[2-[[(2S)-2-[[(2R)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]Acetyl]Amino]-3-[[(1S)-1-Carboxyethyl]Carbamoyl]Propanoic Acid
[CAS# 103122-89-0]

Identification

• Name: (3S)-3-[[2-[[2-[[(2S)-2-[[(2R)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]Acetyl]Amino]-3-[[(1S)-1-Carboxyethyl]Carbamoyl]Propanoic Acid
• Synonyms: (3S)-3-[[2-[[2-[[(2S)-2-[[(2R)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]Acetyl]Amino]-4-[[(1S)-2-Hydroxy-1-Methyl-2-Oxo-Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[2-[[2-[[(2S)-2-[[(2R)-2-Amino-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-1-Oxoethyl]Amino]-4-[[(1S)-2-Hydroxy-1-Methyl-2-Oxoethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[2-[[2-[[(2S)-2-[[(2R)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]Acetyl]Amino]-4-[[(1S)-2-Hydroxy-2-Keto-1-Methyl-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₂₅H₃₃N₇O₉
• Molecular Weight: 575.58
• CAS Registry Number: 103122-89-0
• SMILES: [C@@H](CC1=C[NH]C2=CC=CC=C12)(C(=O)N[C@H](C(NCC(NCC(N[C@@H](CC(O)=O)C(N[C@@H](C)C(O)=O)=O)=O)=O)=O)C)N
• InChI: 1S/C25H33N7O9/c1-12(30-23(38)16(26)7-14-9-27-17-6-4-3-5-15(14)17)22(37)29-10-19(33)28-11-20(34)32-18(8-21(35)36)24(39)31-13(2)25(40)41/h3-6,9,12-13,16,18,27H,7-8,10-11,26H2,1-2H3,(H,28,33)(H,29,37)(H,30,38)(H,31,39)(H,32,34)(H,35,36)(H,40,41)/t12-,13-,16+,18-/m0/s1
• InChIKey: AHEJFFMYYXEMQB-UALQAHIBSA-N

Properties

• Density: 1.416g/cm³ (Cal.)
• Boiling point: 1179.07°C at 760 mmHg (Cal.)
• Flash point: 666.877°C (Cal.)