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

• ChemBase ID: 204176
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O7/c1-4-15(2)26(27(33)34)30-25(32)13-29-24(31)11-19-16(3)18-10-20-21(17-8-6-5-7-9-17)14-36-22(20)12-23(18)37-28(19)35/h5-10,12,14-15,26H,4,11,13H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t15-,26+/m1/s1
• InChIKey: KQVQJEYMNYDMMF-WZQKQDCOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260086
• PubChem CID: 1768030

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4682764
• LogD (pH = 7.4): -0.12769413
• Log P: 3.099242
• Molar Refractivity: 134.1289 cm^3
• Polarizability: 54.208973 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds