3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 195533
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-14-24(35-27(31)20(3)30-29(33)34-17-22-12-8-5-9-13-22)26-19(2)23(28(32)36-25(26)15-18)16-21-10-6-4-7-11-21/h4-15,20H,16-17H2,1-3H3,(H,30,33)/t20-/m0/s1
• InChIKey: SOTQNEUHKLBTQS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251443
• PubChem CID: 5571349

CALCULATED PROPERTIES

• Acid pKa: 12.980472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.984605
• LogD (pH = 7.4): 5.984604
• Log P: 5.984605
• Molar Refractivity: 134.5909 cm^3
• Polarizability: 52.18342 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