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

• ChemBase ID: 184841
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)C)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C17H19NO6/c1-9-7-15(19)24-14-8-12(5-6-13(9)14)23-11(3)16(20)18-10(2)17(21)22-4/h5-8,10-11H,1-4H3,(H,18,20)/t10-,11?/m1/s1
• InChIKey: XWKTXAIXPJTINP-NFJWQWPMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240751
• PubChem CID: 16396100

CALCULATED PROPERTIES

• Acid pKa: 11.660806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5812052
• LogD (pH = 7.4): 1.5811845
• Log P: 1.5812056
• Molar Refractivity: 84.9388 cm^3
• Polarizability: 33.151375 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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