2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-Amino-4-Methylpentanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-Methylbutanoyl]Amino]Acetic Acid
[CAS# 111583-50-7]

Identification

• Name: 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-Amino-4-Methylpentanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-Methylbutanoyl]Amino]Acetic Acid
• Synonyms: 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-Amino-4-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-Methyl-Butanoyl]Amino]Acetic Acid; 2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-2-Amino-4-Methyl-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]Amino]-3-Methyl-1-Oxobutyl]Amino]Acetic Acid; 2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-Amino-4-Methyl-Pentanoyl]Pyrrolidin-2-Yl]Carbonylamino]Ethanoylamino]-3-Methyl-Butanoyl]Amino]Ethanoic Acid
• Molecular Formula: C₂₀H₃₅N₅O₆
• Molecular Weight: 441.53
• CAS Registry Number: 111583-50-7
• SMILES: [C@H](C(NCC(=O)O)=O)(NC(CNC([C@H]1N(CCC1)C([C@@H](N)CC(C)C)=O)=O)=O)C(C)C
• InChI: 1S/C20H35N5O6/c1-11(2)8-13(21)20(31)25-7-5-6-14(25)18(29)22-9-15(26)24-17(12(3)4)19(30)23-10-16(27)28/h11-14,17H,5-10,21H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)(H,27,28)/t13-,14-,17-/m0/s1
• InChIKey: WUWQYZNDSQLPID-ZQIUZPCESA-N

Properties

• Density: 1.224g/cm³ (Cal.)
• Boiling point: 817.953°C at 760 mmHg (Cal.)
• Flash point: 448.482°C (Cal.)