methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoate

• ChemBase ID: 184985
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)C(CC)C)C)C
• Canonical SMILES: CCC([C@H](C(=O)OC)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-11(2)18(20(24)25-5)21-19(23)13(4)26-14-7-8-15-12(3)9-17(22)27-16(15)10-14/h7-11,13,18H,6H2,1-5H3,(H,21,23)/t11?,13?,18-/m1/s1
• InChIKey: UGDAZYNWOJHMFO-LJMKFJKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoate
• IUPAC Traditional name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}pentanoate

Database IDs

• PubChem SID: 164240895
• PubChem CID: 16396146

CALCULATED PROPERTIES

• Acid pKa: 11.786943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9132693
• LogD (pH = 7.4): 2.9132538
• Log P: 2.9132695
• Molar Refractivity: 98.5354 cm^3
• Polarizability: 38.646843 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds