2-methoxyethyl (4R)-2-amino-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

• ChemBase ID: 181493
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: [C@]12(C(=C(OC3=C1C(=O)CCC3)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2
• InChI: InChI=1S/C20H20N2O6/c1-26-9-10-27-18(24)16-17(21)28-14-8-4-7-13(23)15(14)20(16)11-5-2-3-6-12(11)22-19(20)25/h2-3,5-6H,4,7-10,21H2,1H3,(H,22,25)/t20-/m1/s1
• InChIKey: KSQJFOFSQCVQGA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl (4R)-2-amino-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl (4R)-2-amino-2',5-dioxo-7,8-dihydro-1'H,6H-spiro[chromene-4,3'-indole]-3-carboxylate

Database IDs

• PubChem SID: 164237403
• PubChem CID: 7074988

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93183124
• LogD (pH = 7.4): 0.93247145
• Log P: 0.9324814
• Molar Refractivity: 111.2608 cm^3
• Polarizability: 38.07402 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds