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

• ChemBase ID: 207076
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C25H30N2O7/c1-7-11(2)21(24(30)31)27-20(29)10-26-19(28)9-18-13(4)17-8-16-12(3)15(6)33-22(16)14(5)23(17)34-25(18)32/h8,11,21H,7,9-10H2,1-6H3,(H,26,28)(H,27,29)(H,30,31)/t11-,21+/m1/s1
• InChIKey: WBBYDPLMLYELBP-FIKIJFGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164262986
• PubChem CID: 1777961

CALCULATED PROPERTIES

• Acid pKa: 3.8737926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0474552
• LogD (pH = 7.4): -0.5485155
• Log P: 2.6784208
• Molar Refractivity: 124.2248 cm^3
• Polarizability: 48.595833 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds