(2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 206529
• Molecular Formular: C29H28N2O6
• Molecular Mass: 500.54242
• Monoisotopic Mass: 500.19473663
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H28N2O6/c1-15-18-10-20-21(29(2,3)4)14-36-24(20)12-25(18)37-28(35)19(15)11-26(32)31-23(27(33)34)9-16-13-30-22-8-6-5-7-17(16)22/h5-8,10,12-14,23,30H,9,11H2,1-4H3,(H,31,32)(H,33,34)/t23-/m0/s1
• InChIKey: WZWIRFMTIYKOQT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164262439
• PubChem CID: 1775862

CALCULATED PROPERTIES

• Acid pKa: 3.6324115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6612985
• LogD (pH = 7.4): 1.1939279
• Log P: 4.5253806
• Molar Refractivity: 136.964 cm^3
• Polarizability: 54.920303 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds