[(3S)-3-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)-4-Oxo-3,4-Dihydro-1,5-Benzothiazepin-5(2H)-Yl]Acetic Acid
[CAS# 250349-13-4]

Identification

• Name: [(3S)-3-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)-4-Oxo-3,4-Dihydro-1,5-Benzothiazepin-5(2H)-Yl]Acetic Acid
• Synonyms: (S)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one; (S)-3-BOC-AMINO-5-(CARBOXYMETHYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE
• Molecular Formula: C₁₆H₂₀N₂O₅S
• Molecular Weight: 352.41
• CAS Registry Number: 250349-13-4
• SMILES: O=C(OC(C)(C)C)N[C@H]1C(=O)N(c2c(SC1)cccc2)CC(=O)O
• InChI: 1S/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m1/s1
• InChIKey: BNDWQYMZOLVICH-SNVBAGLBSA-N

Properties

• Density: 1.364g/cm³ (Cal.)
• Boiling point: 622.407°C at 760 mmHg (Cal.)
• Flash point: 330.22°C (Cal.)
• Refractive index: 1.615 (Cal.)