6-{[(1S)-2-(L-Asparaginylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
[CAS# 85849-50-9]

Identification

• Name: 6-{[(1S)-2-(L-Asparaginylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Synonyms: Glycinamide, L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-D-2-(4-hydroxyphenyl)-, trihydrate, (2S-(2-α,5-α,6-β))-
• Molecular Formula: C₂₀H₂₅N₅O₇S
• Molecular Weight: 479.51
• CAS Registry Number: 85849-50-9
• SMILES: O=C(O)C2N3C(=O)C(N[C@@H](c1ccc(O)cc1)C(=O)NC(=O)[C@@H](N)CC(=O)N)C3SC2(C)C
• InChI: 1S/C20H25N5O7S/c1-20(2)14(19(31)32)25-17(30)13(18(25)33-20)23-12(8-3-5-9(26)6-4-8)16(29)24-15(28)10(21)7-11(22)27/h3-6,10,12-14,18,23,26H,7,21H2,1-2H3,(H2,22,27)(H,31,32)(H,24,28,29)/t10-,12-,13?,14?,18?/m0/s1
• InChIKey: KPEYKNWDLTWLOO-QFLXOVOZSA-N

Properties

• Density: 1.567g/cm³ (Cal.)
• Boiling point: 869.557°C at 760 mmHg (Cal.)
• Flash point: 479.691°C (Cal.)