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

• ChemBase ID: 212178
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H28N2O7/c1-14-17(4)36-25-16(3)26-20(11-19(14)25)15(2)21(28(35)37-26)12-23(31)30-22(27(34)29-13-24(32)33)10-18-8-6-5-7-9-18/h5-9,11,22H,10,12-13H2,1-4H3,(H,29,34)(H,30,31)(H,32,33)/t22-/m0/s1
• InChIKey: CSMMILUKCBKAED-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268088
• PubChem CID: 16404303

CALCULATED PROPERTIES

• Acid pKa: 3.8048503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3051714
• LogD (pH = 7.4): -0.25747117
• Log P: 3.0026832
• Molar Refractivity: 135.2472 cm^3
• Polarizability: 52.64348 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds