methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate

• ChemBase ID: 228225
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N3O5/c1-25-15(22)9-18-14(21)10-20-12-6-3-2-5-11(12)16(23)19-8-4-7-13(19)17(20)24/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,21)/t13-/m0/s1
• InChIKey: NWMFOCXWALWVFO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate
• IUPAC Traditional name: methyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}acetate

Database IDs

• PubChem SID: 164284135
• PubChem CID: 71755340

CALCULATED PROPERTIES

• Acid pKa: 12.016407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78930867
• LogD (pH = 7.4): -0.7893177
• Log P: -0.7893084
• Molar Refractivity: 87.2931 cm^3
• Polarizability: 33.41047 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds