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

• ChemBase ID: 200357
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C27H27NO6/c1-14-17(4)33-24-16(3)25-21(13-20(14)24)15(2)19(27(32)34-25)10-11-23(29)28-22(26(30)31)12-18-8-6-5-7-9-18/h5-9,13,22H,10-12H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: BKZSDKVBSVQZRD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256267
• PubChem CID: 1757678

CALCULATED PROPERTIES

• Acid pKa: 3.5725956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6307347
• LogD (pH = 7.4): 1.2001221
• Log P: 4.552535
• Molar Refractivity: 127.0447 cm^3
• Polarizability: 49.57127 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds