7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 196727
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-4-8-18-13-21(26)30-19-11-15(2)12-20(22(18)19)31-23(27)16(3)25-24(28)29-14-17-9-6-5-7-10-17/h5-7,9-13,16H,4,8,14H2,1-3H3,(H,25,28)/t16-/m0/s1
• InChIKey: FGSFYLSTCBXLGG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164252637
• PubChem CID: 5571370

CALCULATED PROPERTIES

• Acid pKa: 13.078071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8998194
• LogD (pH = 7.4): 4.8998184
• Log P: 4.8998194
• Molar Refractivity: 114.7398 cm^3
• Polarizability: 44.447495 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds