tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate

• ChemBase ID: 159833
• Molecular Formular: C33H55N3O8
• Molecular Mass: 621.8051
• Monoisotopic Mass: 621.39891574
• SMILES: c1c(ccc(c1)C[C@@H](CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N
• Canonical SMILES: Nc1ccc(cc1)C[C@H](N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H55N3O8/c1-30(2,3)41-26(37)19-35(20-27(38)42-31(4,5)6)18-25(17-23-13-15-24(34)16-14-23)36(21-28(39)43-32(7,8)9)22-29(40)44-33(10,11)12/h13-16,25H,17-22,34H2,1-12H3/t25-/m0/s1
• InChIKey: NBILLEYSBXFQAU-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate
• IUPAC Traditional name: tert-butyl 2-{[(2S)-1-(4-aminophenyl)-3-{bis[2-(tert-butoxy)-2-oxoethyl]amino}propan-2-yl][2-(tert-butoxy)-2-oxoethyl]amino}acetate
• Synonyms: N,N'-[(1S)-1-[(4-Aminophenyl)methyl]-1,2-ethanediyl]bis[N-[2-(1,1-dimethylethoxy)-2-oxoethyl]glycine Bis(1,1-dimethylethyl) Ester; (S)-4-Aminobenzyl Ethylenediaminetetraacetic Acid Tetra(t-butyl) Ester

Database IDs

• CAS Number: 143106-46-1
• PubChem SID: 162253968
• PubChem CID: 10054653

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0659447
• LogD (pH = 7.4): 4.1628013
• Log P: 4.1641374
• Molar Refractivity: 170.3826 cm^3
• Polarizability: 67.2519 Å^3
• Polar Surface Area: 137.7 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator