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

• ChemBase ID: 204871
• Molecular Formular: C32H29NO6
• Molecular Mass: 523.57576
• Monoisotopic Mass: 523.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C32H29NO6/c1-18-23(14-15-27(34)33-26(31(35)36)16-21-10-6-4-7-11-21)32(37)39-29-19(2)30-25(17-24(18)29)28(20(3)38-30)22-12-8-5-9-13-22/h4-13,17,26H,14-16H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: QIQLQPHTNZNJAV-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260781
• PubChem CID: 1770649

CALCULATED PROPERTIES

• Acid pKa: 3.5690668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7611377
• LogD (pH = 7.4): 2.332748
• Log P: 5.686339
• Molar Refractivity: 147.1397 cm^3
• Polarizability: 58.76505 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds