1,5-dimethyl (2S)-2-[({5-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}carbamoyl)amino]pentanedioate

• ChemBase ID: 192844
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c12c(c3c(o1)cccc3)cc(NC(=O)N[C@H](C(=O)OC)CCC(=O)OC)c(c2)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1cc2c(cc1OC)oc1c2cccc1)CCC(=O)OC
• InChI: InChI=1S/C21H22N2O7/c1-27-18-11-17-13(12-6-4-5-7-16(12)30-17)10-15(18)23-21(26)22-14(20(25)29-3)8-9-19(24)28-2/h4-7,10-11,14H,8-9H2,1-3H3,(H2,22,23,26)/t14-/m0/s1
• InChIKey: WQFKYAJEGPHSBK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-[({5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}carbamoyl)amino]pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-[({5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}carbamoyl)amino]pentanedioate

Database IDs

• PubChem SID: 164248754
• PubChem CID: 7082077

CALCULATED PROPERTIES

• Acid pKa: 11.637829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1068013
• LogD (pH = 7.4): 2.106778
• Log P: 2.1068017
• Molar Refractivity: 107.0335 cm^3
• Polarizability: 43.345142 Å^3
• Polar Surface Area: 116.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds