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

• ChemBase ID: 182699
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-6-16(2)22(27-25(30)34-26(3,4)5)24(29)33-18-12-13-19-20(14-18)31-15-21(23(19)28)32-17-10-8-7-9-11-17/h7-16,22H,6H2,1-5H3,(H,27,30)/t16?,22-/m1/s1
• InChIKey: LXLQOSVRHSCFLC-VXNXSFHZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238609
• PubChem CID: 16395515

CALCULATED PROPERTIES

• Acid pKa: 12.799648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3025656
• LogD (pH = 7.4): 5.3025637
• Log P: 5.3025656
• Molar Refractivity: 124.971 cm^3
• Polarizability: 48.804245 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