(2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 200989
• Molecular Formular: C26H25NO7
• Molecular Mass: 463.4792
• Monoisotopic Mass: 463.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H25NO7/c1-13-15(3)33-22-12-23-20(11-19(13)22)14(2)18(26(32)34-23)8-9-24(29)27-21(25(30)31)10-16-4-6-17(28)7-5-16/h4-7,11-12,21,28H,8-10H2,1-3H3,(H,27,29)(H,30,31)/t21-/m0/s1
• InChIKey: FCEWBUHSEPWHAK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164256899
• PubChem CID: 1806155

CALCULATED PROPERTIES

• Acid pKa: 3.3707457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6199582
• LogD (pH = 7.4): 0.3220363
• Log P: 3.7355485
• Molar Refractivity: 123.9844 cm^3
• Polarizability: 48.425537 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds