(6S,7S)-7-[(2-Amino-2-Phenylacetyl)Amino]-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, (2S)-2,6-Diaminohexanoic Acid
[CAS# 57683-74-6]

Identification

• Name: (6S,7S)-7-[(2-Amino-2-Phenylacetyl)Amino]-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, (2S)-2,6-Diaminohexanoic Acid
• Synonyms: (6S,7S)-7-[(2-Amino-2-Phenyl-Acetyl)Amino]-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (2S)-2,6-Diaminohexanoic Acid; (6S,7S)-7-[(2-Amino-1-Oxo-2-Phenylethyl)Amino]-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (2S)-2,6-Diaminohexanoic Acid; (6S,7S)-7-[(2-Amino-2-Phenyl-Acetyl)Amino]-8-Keto-3-Methyl-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (2S)-2,6-Diaminohexanoic Acid
• Molecular Formula: C₂₂H₃₁N₅O₆S
• Molecular Weight: 493.58
• CAS Registry Number: 57683-74-6
• SMILES: [C@@H]12SCC(=C(N1C(=O)[C@@H]2NC(=O)C(N)C3=CC=CC=C3)C(=O)O)C.[C@@H](N)(C(=O)O)CCCCN
• InChI: 1S/C16H17N3O4S.C6H14N2O2/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);5H,1-4,7-8H2,(H,9,10)/t10?,11-,15-;5-/m00/s1
• InChIKey: CSXICSKZWGBACI-FURSUUSOSA-N

Properties

• Boiling point: 727.4°C at 760 mmHg (Cal.)
• Flash point: 393.7°C (Cal.)