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

• ChemBase ID: 200509
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H25NO6/c1-14-16(3)32-22-13-23-20(12-19(14)22)15(2)18(26(31)33-23)9-10-24(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: DDZVSEBJMLNSAQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256419
• PubChem CID: 1758070

CALCULATED PROPERTIES

• Acid pKa: 3.558068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1033125
• LogD (pH = 7.4): 0.6818912
• Log P: 4.0391135
• Molar Refractivity: 122.0035 cm^3
• Polarizability: 47.806587 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