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

• ChemBase ID: 196334
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-19(2)27(31)36-26-20(3)25(15-14-23(18)26)35-28(32)24(16-21-10-6-4-7-11-21)30-29(33)34-17-22-12-8-5-9-13-22/h4-15,24H,16-17H2,1-3H3,(H,30,33)/t24-/m0/s1
• InChIKey: JZQLCLNNWLBGRC-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252244
• PubChem CID: 1800632

CALCULATED PROPERTIES

• Acid pKa: 12.99867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0625587
• LogD (pH = 7.4): 6.0625577
• Log P: 6.0625587
• Molar Refractivity: 134.5139 cm^3
• Polarizability: 52.183838 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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