1,5-di-tert-butyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 134315
• Molecular Formular: C13H26ClNO4
• Molecular Mass: 295.80284
• Monoisotopic Mass: 295.155036
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)N.Cl
• Canonical SMILES: O=C(OC(C)(C)C)CC[C@@H](C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C13H25NO4.ClH/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6;/h9H,7-8,14H2,1-6H3;1H/t9-;/m0./s1
• InChIKey: LFEYMWCCUAOUKZ-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-di-tert-butyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-di-tert-butyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: L-Glutamic acid di-tert-butyl ester hydrochloride; H-Glu(OtBu)-OtBu HCl; L-谷氨酸二叔丁酯 盐酸盐

Database IDs

• CAS Number: 32677-01-3
• MDL Number: MFCD00058003
• Beilstein Number: 3573738
• PubChem SID: 162228592; 24895307; 24886511
• PubChem CID: 208636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38991573
• LogD (pH = 7.4): 1.1762503
• Log P: 1.4678454
• Molar Refractivity: 68.4371 cm^3
• Polarizability: 27.750528 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C13H25NO4 · HCl