(2R)-1-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 199802
• Molecular Formular: C22H24N2O7
• Molecular Mass: 428.43516
• Monoisotopic Mass: 428.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N1[C@@H](C(=O)O)CCC1)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C22H24N2O7/c25-19(23-11-20(26)24-9-3-6-17(24)21(27)28)12-30-13-7-8-15-14-4-1-2-5-16(14)22(29)31-18(15)10-13/h7-8,10,17H,1-6,9,11-12H2,(H,23,25)(H,27,28)/t17-/m1/s1
• InChIKey: MYEBSGLHYINPDK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255712
• PubChem CID: 6569197

CALCULATED PROPERTIES

• Acid pKa: 3.4624515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1728514
• LogD (pH = 7.4): -2.5313835
• Log P: 0.85489154
• Molar Refractivity: 107.9253 cm^3
• Polarizability: 41.91174 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds