(2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 221233
• Molecular Formular: C30H35N3O8
• Molecular Mass: 565.6142
• Monoisotopic Mass: 565.2424151
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)NCC1OCCC1)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)NCC1CCCO1)C(C)C
• InChI: InChI=1S/C30H35N3O8/c1-18(2)29(30(37)32-15-22-5-4-12-39-22)33-26(34)16-31-27(35)17-40-21-10-11-23-24(14-28(36)41-25(23)13-21)19-6-8-20(38-3)9-7-19/h6-11,13-14,18,22,29H,4-5,12,15-17H2,1-3H3,(H,31,35)(H,32,37)(H,33,34)/t22?,29-/m0/s1
• InChIKey: DWLPWAMBAGMZAI-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetamido]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

Database IDs

• PubChem SID: 164277143
• PubChem CID: 42648757

CALCULATED PROPERTIES

• Acid pKa: 11.732362
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4602143
• LogD (pH = 7.4): 1.4601965
• Log P: 1.4602144
• Molar Refractivity: 158.1824 cm^3
• Polarizability: 57.91558 Å^3
• Polar Surface Area: 141.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds