tert-butyl N-[(1S)-2-methyl-1-(5-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate

• ChemBase ID: 121982
• Molecular Formular: C17H25N5O5S
• Molecular Mass: 411.4759
• Monoisotopic Mass: 411.15763993
• SMILES: c1(oc(nn1)SCc1c(=O)[nH]c(=O)[nH]c1C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1c(C)[nH]c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C17H25N5O5S/c1-8(2)11(19-15(25)27-17(4,5)6)13-21-22-16(26-13)28-7-10-9(3)18-14(24)20-12(10)23/h8,11H,7H2,1-6H3,(H,19,25)(H2,18,20,23,24)/t11-/m0/s1
• InChIKey: PDUDBKAQMNRNBT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-2-methyl-1-(5-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-2-methyl-1-(5-{[(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate
• Synonyms: (S)-tert-butyl (2-methyl-1-(5-(((6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl)thio)-1,3,4-oxadiazol-2-yl)propyl)carbamate

Database IDs

• PubChem SID: 162216335
• PubChem CID: 662707

CALCULATED PROPERTIES

• Acid pKa: 9.948132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2907892
• LogD (pH = 7.4): 1.2895912
• Log P: 1.2908046
• Molar Refractivity: 105.0868 cm^3
• Polarizability: 39.662712 Å^3
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true