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

• ChemBase ID: 206807
• 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@@H](CC)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)C
• InChI: InChI=1S/C29H30N2O7/c1-5-15(2)25(28(34)35)31-24(33)13-30-23(32)12-20-16(3)19-11-21-22(18-9-7-6-8-10-18)14-37-26(21)17(4)27(19)38-29(20)36/h6-11,14-15,25H,5,12-13H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t15-,25+/m1/s1
• InChIKey: BAMMSYQCULUJLN-BZQUYTCOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262717
• PubChem CID: 1777253

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9816978
• LogD (pH = 7.4): 0.38572755
• Log P: 3.6126635
• Molar Refractivity: 139.1701 cm^3
• Polarizability: 55.973022 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