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

• ChemBase ID: 185045
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-22-16-23-19(2)14-27(31)35-26(23)17-25(22)36-28(32)24(15-20-10-6-4-7-11-20)30-29(33)34-18-21-12-8-5-9-13-21/h4-14,16-17,24H,3,15,18H2,1-2H3,(H,30,33)/t24-/m1/s1
• InChIKey: SATWUJIEGYTQCN-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-ethyl-4-methyl-2-oxochromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240955
• PubChem CID: 1788260

CALCULATED PROPERTIES

• Acid pKa: 13.082308
• 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: 52.181805 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds