2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 182163
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-19-27(36-21-13-9-6-10-14-21)26(32)23-16-15-22(18-25(23)35-19)37-28(33)24(17-20-11-7-5-8-12-20)31-29(34)38-30(2,3)4/h5-16,18,24H,17H2,1-4H3,(H,31,34)/t24-/m1/s1
• InChIKey: MBQIIYFTZLAMLK-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164238073
• PubChem CID: 1639502

CALCULATED PROPERTIES

• Acid pKa: 12.8411255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8289003
• LogD (pH = 7.4): 5.8288994
• Log P: 5.8289003
• Molar Refractivity: 141.8125 cm^3
• Polarizability: 54.695522 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds