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

• ChemBase ID: 183347
• Molecular Formular: C29H31NO10
• Molecular Mass: 553.55714
• Monoisotopic Mass: 553.1947962
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H31NO10/c1-16-25(17-6-10-21-23(14-17)37-13-5-12-36-21)26(33)19-8-7-18(15-22(19)38-16)39-27(34)20(9-11-24(31)32)30-28(35)40-29(2,3)4/h6-8,10,14-15,20H,5,9,11-13H2,1-4H3,(H,30,35)(H,31,32)/t20-/m1/s1
• InChIKey: CLHDEGOQMDZUDB-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239257
• PubChem CID: 1770667

CALCULATED PROPERTIES

• Acid pKa: 3.6778314
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6833533
• LogD (pH = 7.4): 0.18930462
• Log P: 3.5035753
• Molar Refractivity: 142.0315 cm^3
• Polarizability: 54.95278 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds