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

• ChemBase ID: 205594
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6/c1-13-18(10-11-21(28)27-15(3)25(29)30)26(31)33-23-14(2)24-20(12-19(13)23)22(16(4)32-24)17-8-6-5-7-9-17/h5-9,12,15H,10-11H2,1-4H3,(H,27,28)(H,29,30)/t15-/m0/s1
• InChIKey: YSLJGPZWSIBFBK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261504
• PubChem CID: 16401412

CALCULATED PROPERTIES

• Acid pKa: 3.3719592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.915624
• LogD (pH = 7.4): 0.6201725
• Log P: 4.0300126
• Molar Refractivity: 122.5207 cm^3
• Polarizability: 49.158466 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds