3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197445
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)C
• Canonical SMILES: C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-14(2)21(25)30-20-15(3)19(11-10-18(13)20)29-22(26)16(4)24-23(27)28-12-17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3,(H,24,27)/t16-/m0/s1
• InChIKey: RCMCFUIQTPHYIT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253355
• PubChem CID: 1751113

CALCULATED PROPERTIES

• Acid pKa: 12.914613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4062324
• LogD (pH = 7.4): 4.406231
• Log P: 4.4062324
• Molar Refractivity: 109.8949 cm^3
• Polarizability: 42.610474 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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