(2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase ID: 206116
• Molecular Formular: C29H29FN2O7
• Molecular Mass: 536.5481632
• Monoisotopic Mass: 536.1958795
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)C
• InChI: InChI=1S/C29H29FN2O7/c1-5-14(2)25(28(35)36)32-24(34)12-31-23(33)11-20-15(3)19-10-21-22(17-6-8-18(30)9-7-17)13-38-26(21)16(4)27(19)39-29(20)37/h6-10,13-14,25H,5,11-12H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t14-,25+/m1/s1
• InChIKey: LCLNJSDICBTXIZ-PWECECGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164262026
• PubChem CID: 1806844

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1243997
• LogD (pH = 7.4): 0.5284294
• Log P: 3.7553654
• Molar Refractivity: 139.3865 cm^3
• Polarizability: 55.65 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