tert-butyl glycylleucylprolylcysteinylasparagyl carbonate

• ChemBase ID: 186009
• Molecular Formular: C25H42N6O9S
• Molecular Mass: 602.70078
• Monoisotopic Mass: 602.27339795
• SMILES: N(C(C(=O)NC(C(=O)OC(=O)OC(C)(C)C)CC(=O)N)CS)C(=O)[C@H]1N(C(=O)C(NC(=O)CN)CC(C)C)CCC1
• Canonical SMILES: NCC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NC(C(=O)OC(=O)OC(C)(C)C)CC(=O)N)CS)CC(C)C
• InChI: InChI=1S/C25H42N6O9S/c1-13(2)9-14(28-19(33)11-26)22(36)31-8-6-7-17(31)21(35)30-16(12-41)20(34)29-15(10-18(27)32)23(37)39-24(38)40-25(3,4)5/h13-17,41H,6-12,26H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)/t14?,15?,16?,17-/m0/s1
• InChIKey: UTGUKTQOTCXQJK-GZUIOVLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl glycylleucylprolylcysteinylasparagyl carbonate
• IUPAC Traditional name: tert-butyl glycylleucylprolylcysteinylasparagyl carbonate

Database IDs

• PubChem SID: 164241919
• PubChem CID: 16396440

CALCULATED PROPERTIES

• Acid pKa: 9.955087
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -3.840766
• LogD (pH = 7.4): -2.153044
• Log P: -1.5829012
• Molar Refractivity: 147.0071 cm^3
• Polarizability: 58.4633 Å^3
• Polar Surface Area: 229.32 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds