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

• ChemBase ID: 196847
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-22-17-26(31)36-27-19(2)25(15-14-23(22)27)35-28(32)24(16-20-10-6-4-7-11-20)30-29(33)34-18-21-12-8-5-9-13-21/h4-15,17,24H,3,16,18H2,1-2H3,(H,30,33)/t24-/m0/s1
• InChIKey: KXKRDXHBBWAQGX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252757
• PubChem CID: 1749758

CALCULATED PROPERTIES

• Acid pKa: 12.99928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.111577
• LogD (pH = 7.4): 6.111576
• Log P: 6.111577
• Molar Refractivity: 134.7578 cm^3
• Polarizability: 52.183956 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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