(2S)-2-[(2S)-4-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]-3-phenylpropanoic acid

• ChemBase ID: 214944
• Molecular Formular: C32H36N2O7
• Molecular Mass: 560.63744
• Monoisotopic Mass: 560.2522515
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C32H36N2O7/c1-16(2)12-25(30(36)34-26(31(37)38)13-21-10-8-7-9-11-21)33-27(35)15-24-18(4)23-14-22-17(3)20(6)40-28(22)19(5)29(23)41-32(24)39/h7-11,14,16,25-26H,12-13,15H2,1-6H3,(H,33,35)(H,34,36)(H,37,38)/t25-,26-/m0/s1
• InChIKey: OQKBDUNSLJADCU-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270854
• PubChem CID: 16405604

CALCULATED PROPERTIES

• Acid pKa: 4.0043197
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3202217
• LogD (pH = 7.4): 1.6689664
• Log P: 4.8255577
• Molar Refractivity: 153.4147 cm^3
• Polarizability: 59.995377 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds