N-(benzenesulfonyl)benzenesulfonamide 1,4-di-tert-butyl (2S)-2-aminobutanedioate

• ChemBase ID: 158499
• Molecular Formular: C24H34N2O8S2
• Molecular Mass: 542.66536
• Monoisotopic Mass: 542.17565806
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N.c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1.O=C(OC(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H11NO4S2.C12H23NO4/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h1-10,13H;8H,7,13H2,1-6H3/t;8-/m.0/s1
• InChIKey: OLJCTCXCESSNIQ-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)benzenesulfonamide 1,4-di-tert-butyl (2S)-2-aminobutanedioate
• IUPAC Traditional name: N-(benzenesulfonyl)benzenesulfonamide 1,4-di-tert-butyl (2S)-2-aminobutanedioate
• Synonyms: L-Aspartic acid di-tert-butyl ester dibenzenesulfonimide salt; L-天冬氨酸二叔丁基酯 二苯磺酰亚胺盐

Database IDs

• CAS Number: 70534-48-4
• EC Number: 274-664-7
• MDL Number: MFCD00042854
• PubChem SID: 24847078; 162252635
• PubChem CID: 16211199

CALCULATED PROPERTIES

• Acid pKa: 1.7829245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0854344
• LogD (pH = 7.4): 3.0855067
• Log P: 2.1774497
• Molar Refractivity: 71.5318 cm^3
• Polarizability: 29.371698 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-155 °C
• Optical Rotation: [α]20/D +6.6±0.5°, c = 2% in pyridine

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (N)
• Empirical Formula (Hill Notation): C12H23NO4 · C12H11NO4S2