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

• ChemBase ID: 195490
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-13-23-26(19(2)15-25(30)34-23)24(14-18)35-27(31)22(16-20-9-5-3-6-10-20)29-28(32)33-17-21-11-7-4-8-12-21/h3-15,22H,16-17H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: XOCAQNZNINLVPJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251400
• PubChem CID: 1749074

CALCULATED PROPERTIES

• Acid pKa: 13.053138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6670084
• LogD (pH = 7.4): 5.6670074
• Log P: 5.6670084
• Molar Refractivity: 130.1568 cm^3
• Polarizability: 50.344074 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