methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoate

• ChemBase ID: 184695
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C)CC
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C(Oc1cc2oc(=O)cc(c2cc1CC)C)C
• InChI: InChI=1S/C21H27NO6/c1-7-14-9-15-12(4)8-18(23)28-17(15)10-16(14)27-13(5)20(24)22-19(11(2)3)21(25)26-6/h8-11,13,19H,7H2,1-6H3,(H,22,24)/t13?,19-/m1/s1
• InChIKey: VWUYCGOQLJDLPA-GAGCMDECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164240605
• PubChem CID: 16396058

CALCULATED PROPERTIES

• Acid pKa: 11.859874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4266906
• LogD (pH = 7.4): 3.4266775
• Log P: 3.4266908
• Molar Refractivity: 103.5766 cm^3
• Polarizability: 40.40593 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds