tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate

• ChemBase ID: 213537
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(C)C
• InChI: InChI=1S/C21H31N3O4/c1-13(2)18(22-20(27)28-21(3,4)5)19(26)23-10-14-9-15(12-23)16-7-6-8-17(25)24(16)11-14/h6-8,13-15,18H,9-12H2,1-5H3,(H,22,27)/t14-,15+,18+/m1/s1
• InChIKey: QNHVKSYVCUQPFX-VKJFTORMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate

Database IDs

• PubChem SID: 164269447
• PubChem CID: 7096470

CALCULATED PROPERTIES

• Acid pKa: 13.649064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3543156
• LogD (pH = 7.4): 1.3543154
• Log P: 1.3543156
• Molar Refractivity: 108.2164 cm^3
• Polarizability: 41.086575 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds