(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 204459
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H29NO6/c1-15-18-12-20-21(28(3,4)5)14-34-24(20)16(2)25(18)35-27(33)19(15)13-23(30)29-22(26(31)32)11-17-9-7-6-8-10-17/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: IWXAIXFBGNHMQY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164260369
• PubChem CID: 1768797

CALCULATED PROPERTIES

• Polarizability: 51.487915 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5381353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.985056
• LogD (pH = 7.4): 1.5763977
• Log P: 4.94004
• Molar Refractivity: 130.9187 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds