tert-butyl (2S)-6-(6-aminohexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate

• ChemBase ID: 159896
• Molecular Formular: C28H53N3O7
• Molecular Mass: 543.73632
• Monoisotopic Mass: 543.38835105
• SMILES: NCCCCCC(=O)NCCCC[C@H](N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: NCCCCCC(=O)NCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H53N3O7/c1-26(2,3)36-23(33)19-31(20-24(34)37-27(4,5)6)21(25(35)38-28(7,8)9)15-12-14-18-30-22(32)16-11-10-13-17-29/h21H,10-20,29H2,1-9H3,(H,30,32)/t21-/m0/s1
• InChIKey: QOQRIMZKEURTGL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-6-(6-aminohexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• IUPAC Traditional name: tert-butyl (2S)-6-(6-aminohexanamido)-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• Synonyms: N6-(6-Amino-1-oxohexyl)-N2,N2-bis[2-(1,1-dimethylethoxy)-2-oxoethyl]-L-lysine 1,1-Dimethylethyl Ester; Aminocaproic Nitrilotriacetic Acid Tri-tert-butylester

Database IDs

• CAS Number: 1218921-96-0
• PubChem SID: 162254031
• PubChem CID: 29971406

CALCULATED PROPERTIES

• Acid pKa: 15.605375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.05422502
• LogD (pH = 7.4): 0.3658605
• Log P: 2.970072
• Molar Refractivity: 147.232 cm^3
• Polarizability: 58.88514 Å^3
• Polar Surface Area: 137.26 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A603006

A metal chelating agent.

REFERENCES

• Zongshi, Ji., et al.: Analytical Biochem., 240, 0349, 197 (1996)