3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 181535
• Molecular Formular: C30H35NO8
• Molecular Mass: 537.6008
• Monoisotopic Mass: 537.23626709
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H35NO8/c1-17(2)14-22(31-29(34)39-30(4,5)6)28(33)38-20-9-10-21-24(16-20)37-18(3)26(27(21)32)19-8-11-23-25(15-19)36-13-7-12-35-23/h8-11,15-17,22H,7,12-14H2,1-6H3,(H,31,34)/t22-/m1/s1
• InChIKey: XZQUTKAMZRYBLV-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164237445
• PubChem CID: 1761635

CALCULATED PROPERTIES

• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.9315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.110836
• LogD (pH = 7.4): 5.110835
• Log P: 5.110836
• Molar Refractivity: 144.9147 cm^3
• Polarizability: 56.194256 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds