4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate

• ChemBase ID: 183990
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NOC(=O)C(C)(C)C)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NOC(=O)C(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-6-16(2)22(27-34-25(30)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/h7-16,22,27H,6H2,1-5H3/t16?,22-/m1/s1
• InChIKey: AJDZETJDTSOYAU-VXNXSFHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate

Database IDs

• PubChem SID: 164239900
• PubChem CID: 16395856

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.861523
• LogD (pH = 7.4): 5.8615355
• Log P: 5.861536
• Molar Refractivity: 135.2093 cm^3
• Polarizability: 49.186485 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds