4-methylbenzene-1-sulfonic acid 1,4-dibenzyl (2S)-2-aminobutanedioate

• ChemBase ID: 103031
• Molecular Formular: C25H27NO7S
• Molecular Mass: 485.54938
• Monoisotopic Mass: 485.15082321
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
• InChIKey: HLMUYZYLPUHSNV-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 1,4-dibenzyl (2S)-2-aminobutanedioate
• IUPAC Traditional name: p-toluenesulfonic acid 1,4-dibenzyl (2S)-2-aminobutanedioate; toluenesulfonic acid 1,4-dibenzyl (2S)-2-aminobutanedioate
• Synonyms: H-Asp(Obzl)-Obzl TosOH; L-ASPARTIC ACID DIBENZYL ESTER; L-Aspartic acid dibenzyl ester p-toluenesulfonate salt; L-天冬氨酸二苄酯 对甲苯磺酸盐

Database IDs

• CAS Number: 2886-33-1
• EC Number: 220-746-2
• MDL Number: MFCD00065188
• Beilstein Number: 3647510
• PubChem SID: 24869614; 162090178
• PubChem CID: 2808531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5112077
• LogD (pH = 7.4): 2.4721866
• Log P: 2.5202112
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 34.018562 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)
• Optical Rotation: [α]20/D +6.5±2°, c = 2% in chloroform; [α]24/D +9°, c = 1 in chloroform

Safety Information

• Storage Condition: 0°C
• 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: 95+%; 98%
• Grade: puriss.
• Linear Formula: C6H5CH2OCOCH2CH(NH2)COOCH2C6H5 · C7H8O3S

DETAILS

MP Biomedicals - 02150402

p-Toluenesulfonate Salt

Sigma Aldrich - 459887

Packaging
25 g in glass bottle