4-[[(2S)-1-[[(2S)-4-Methylsulfanyl-1-[[(2R)-2-[(4-Nitrophenyl)Amino]-3-(Phenylmethylsulfanyl)Propanoyl]Amino]-1-Oxobutan-2-Yl]Amino]-1-Oxopropan-2-Yl]Amino]-4-Oxobutanoic Acid
[CAS# 117823-37-7]

Identification

• Name: 4-[[(2S)-1-[[(2S)-4-Methylsulfanyl-1-[[(2R)-2-[(4-Nitrophenyl)Amino]-3-(Phenylmethylsulfanyl)Propanoyl]Amino]-1-Oxobutan-2-Yl]Amino]-1-Oxopropan-2-Yl]Amino]-4-Oxobutanoic Acid
• Synonyms: 4-[[(1S)-1-Methyl-2-[[(1S)-3-Methylsulfanyl-1-[[(2R)-2-[(4-Nitrophenyl)Amino]-3-(Phenylmethylsulfanyl)Propanoyl]Carbamoyl]Propyl]Amino]-2-Oxo-Ethyl]Amino]-4-Oxo-Butanoic Acid; 4-[[(1S)-1-Methyl-2-[[(1S)-3-(Methylthio)-1-[[[(2R)-2-[(4-Nitrophenyl)Amino]-1-Oxo-3-(Phenylmethylthio)Propyl]Amino]-Oxomethyl]Propyl]Amino]-2-Oxoethyl]Amino]-4-Oxobutanoic Acid; 4-[[(1S)-2-[[(1S)-1-[[(2R)-3-(Benzylthio)-2-[(4-Nitrophenyl)Amino]Propanoyl]Carbamoyl]-3-(Methylthio)Propyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₂₈H₃₅N₅O₈S₂
• Molecular Weight: 633.73
• CAS Registry Number: 117823-37-7
• SMILES: [C@@H](NC1=CC=C([N+]([O-])=O)C=C1)(C(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)C)CCSC)CSCC2=CC=CC=C2
• InChI: 1S/C28H35N5O8S2/c1-18(29-24(34)12-13-25(35)36)26(37)31-22(14-15-42-2)27(38)32-28(39)23(17-43-16-19-6-4-3-5-7-19)30-20-8-10-21(11-9-20)33(40)41/h3-11,18,22-23,30H,12-17H2,1-2H3,(H,29,34)(H,31,37)(H,35,36)(H,32,38,39)/t18-,22-,23-/m0/s1
• InChIKey: ZXTNGMVBXFPSKT-TZYHBYERSA-N

Properties

• Density: 1.355g/cm³ (Cal.)
• Boiling point: 991.492°C at 760 mmHg (Cal.)
• Flash point: 553.435°C (Cal.)