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

• ChemBase ID: 195610
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-23-14-13-22(16-25(23)35-27(31)24(18)15-20-9-5-3-6-10-20)34-26(30)19(2)29-28(32)33-17-21-11-7-4-8-12-21/h3-14,16,19H,15,17H2,1-2H3,(H,29,32)/t19-/m0/s1
• InChIKey: MQACBKGEMNNZBP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251520
• PubChem CID: 5580965

CALCULATED PROPERTIES

• Acid pKa: 12.825688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.471184
• LogD (pH = 7.4): 5.4711823
• Log P: 5.471184
• Molar Refractivity: 129.5497 cm^3
• Polarizability: 50.417557 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