methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate

• ChemBase ID: 200487
• Molecular Formular: C22H28N2O8
• Molecular Mass: 448.46632
• Monoisotopic Mass: 448.18456587
• SMILES: C1(N2[C@H](C(=O)N[C@@H](C(=O)OC)CC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)CC(C)C
• InChI: InChI=1S/C22H28N2O8/c1-11(2)10-13(21(27)31-5)23-19(26)14-7-9-16(25)24(14)20-12-6-8-15(29-3)18(30-4)17(12)22(28)32-20/h6,8,11,13-14,20H,7,9-10H2,1-5H3,(H,23,26)/t13-,14+,20?/m1/s1
• InChIKey: MMQUYVMIBCZPRK-NTCUHZHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate

Database IDs

• PubChem SID: 164256397
• PubChem CID: 16399648

CALCULATED PROPERTIES

• Acid pKa: 11.582072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5644519
• LogD (pH = 7.4): 1.5644269
• Log P: 1.5644523
• Molar Refractivity: 111.0575 cm^3
• Polarizability: 43.75932 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds