4-methylbenzene-1-sulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate

• ChemBase ID: 109296
• Molecular Formular: C26H29NO7S
• Molecular Mass: 499.57596
• Monoisotopic Mass: 499.16647327
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C19H21NO4.C7H8O3S/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,20H2;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
• InChIKey: HVZUAIVKRYGQRM-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
• IUPAC Traditional name: toluenesulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate; p-toluenesulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
• Synonyms: (S)-Dibenzyl 2-aminopentanedioate 4-methylbenzenesulfonate; L-GLUTAMIC ACID DIBENZYL ESTER-P-TOSYLATE

Database IDs

• CAS Number: 227205-81-4; 2791-84-6
• MDL Number: MFCD00038980
• PubChem SID: 162095050
• PubChem CID: 13233366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9508507
• LogD (pH = 7.4): 2.5171392
• Log P: 2.8088722
• Molar Refractivity: 90.0511 cm^3
• Polarizability: 35.859703 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05210503

MP Biomedicals Rare Chemical collection