(S)-5-[(4-Amino-4-Carboxy-1-Oxobutyl)Amino]-2-Nitrobenzoic Acid
[CAS# 53602-84-9]

Identification

• Name: (S)-5-[(4-Amino-4-Carboxy-1-Oxobutyl)Amino]-2-Nitrobenzoic Acid
• Synonyms: 5-[[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-2-Nitro-Benzoic Acid; 5-[[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentyl]Amino]-2-Nitrobenzoic Acid; 5-[[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]Amino]-2-Nitro-Benzoic Acid
• Molecular Formula: C₁₂H₁₃N₃O₇
• Molecular Weight: 311.25
• CAS Registry Number: 53602-84-9
• EINECS: 258-657-6
• SMILES: [C@H](N)(CCC(=O)NC1=CC(=C([N+]([O-])=O)C=C1)C(=O)O)C(=O)O
• InChI: 1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1
• InChIKey: AHFFWTMLFDZSOF-QMMMGPOBSA-N

Properties

• Density: 1.595g/cm³ (Cal.)
• Boiling point: 685.749°C at 760 mmHg (Cal.)
• Flash point: 368.528°C (Cal.)