(2S)-3-methyl-2-[2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

• ChemBase ID: 206252
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C29H30N2O7/c1-14(2)25(28(34)35)31-23(33)13-30-22(32)12-20-15(3)19-11-21-24(18-9-7-6-8-10-18)17(5)37-27(21)16(4)26(19)38-29(20)36/h6-11,14,25H,12-13H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/t25-/m0/s1
• InChIKey: GHKHIZMWHAIYEZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164262162
• PubChem CID: 1807251

CALCULATED PROPERTIES

• Acid pKa: 3.80499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6702795
• LogD (pH = 7.4): 0.10756959
• Log P: 3.367656
• Molar Refractivity: 139.7188 cm^3
• Polarizability: 55.894108 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds