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

• ChemBase ID: 205870
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)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)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C29H30N2O7/c1-5-15(2)27(28(34)35)31-25(33)14-30-24(32)12-20-16(3)19-11-21-23(13-22(19)38-29(20)36)37-17(4)26(21)18-9-7-6-8-10-18/h6-11,13,15,27H,5,12,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t15-,27+/m1/s1
• InChIKey: ULIDHOBHPQNICA-RXAIFQJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261780
• PubChem CID: 1775209

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6678377
• LogD (pH = 7.4): 0.0718669
• Log P: 3.2988033
• Molar Refractivity: 139.2786 cm^3
• Polarizability: 55.970497 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