N-(benzenesulfonyl)benzenesulfonamide 1,5-di-tert-butyl (2S)-2-aminopentanedioate

• ChemBase ID: 156108
• Molecular Formular: C25H36N2O8S2
• Molecular Mass: 556.69194
• Monoisotopic Mass: 556.19130812
• SMILES: CC(C)(C)OC(=O)CC[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)CC[C@@H](C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H25NO4.C12H11NO4S2/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6;14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h9H,7-8,14H2,1-6H3;1-10,13H/t9-;/m0./s1
• InChIKey: ZIBWGVUFRBKHOK-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)benzenesulfonamide 1,5-di-tert-butyl (2S)-2-aminopentanedioate
• IUPAC Traditional name: N-(benzenesulfonyl)benzenesulfonamide 1,5-di-tert-butyl (2S)-2-aminopentanedioate
• Synonyms: L-Glutamic acid di-tert-butyl ester dibenzenesulfonimide salt; L-谷氨酸二叔丁酯 二苯磺酰亚胺盐

Database IDs

• CAS Number: 16874-06-9
• EC Number: 240-900-2
• MDL Number: MFCD00066512
• Beilstein Number: 2417344
• PubChem SID: 162250246; 24872980
• PubChem CID: 16213647

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: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-141 °C (dec.)
• Optical Rotation: [α]20/D +12±1°, c = 2% in methanol

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: ≥99.0% (N)
• Linear Formula: (CH3)3COOCCH2CH2CH(NH2)COOC(CH3)3 · C12H11NO4S2