(2S,3S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)pentanoic acid

• ChemBase ID: 208991
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)occ1c1ccc(cc1)C)C
• InChI: InChI=1S/C29H30N2O7/c1-5-16(3)27(28(34)35)31-26(33)13-30-25(32)11-20-17(4)19-10-21-22(18-8-6-15(2)7-9-18)14-37-23(21)12-24(19)38-29(20)36/h6-10,12,14,16,27H,5,11,13H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t16-,27-/m0/s1
• InChIKey: TYHOXHVACKCCPE-OQRWROFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164264901
• PubChem CID: 1808115

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9816978
• LogD (pH = 7.4): 0.3857273
• Log P: 3.6126635
• Molar Refractivity: 139.1701 cm^3
• Polarizability: 55.97124 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