tert-butyl (2R)-3-(benzylsulfanyl)-2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]propanoate

• ChemBase ID: 161950
• Molecular Formular: C34H56N2O8S
• Molecular Mass: 652.88204
• Monoisotopic Mass: 652.37573776
• SMILES: C(=O)(CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)CSCc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN([C@H](C(=O)OC(C)(C)C)CSCc1ccccc1)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H56N2O8S/c1-31(2,3)41-27(37)20-35(21-28(38)42-32(4,5)6)18-19-36(22-29(39)43-33(7,8)9)26(30(40)44-34(10,11)12)24-45-23-25-16-14-13-15-17-25/h13-17,26H,18-24H2,1-12H3/t26-/m0/s1
• InChIKey: LBVUQDRAXRBVLE-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-3-(benzylsulfanyl)-2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]propanoate
• IUPAC Traditional name: tert-butyl (2R)-3-(benzylsulfanyl)-2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]propanoate
• Synonyms: 3-Benzylsulfanyl-2-(S)-{[2-(bis-tert-butoxycarbonylmethyl-amino)-ethyl]- tert-butoxycarbonylmethyl-amino}-propionic Acidtert-Butyl Ester

Database IDs

• CAS Number: 1331899-92-3
• PubChem SID: 162256085
• PubChem CID: 45038315

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.505742
• LogD (pH = 7.4): 5.544663
• Log P: 5.5451827
• Molar Refractivity: 178.1774 cm^3
• Polarizability: 71.08323 Å^3
• Polar Surface Area: 111.68 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil