(2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 198409
• Molecular Formular: C28H26N2O6
• Molecular Mass: 486.51584
• Monoisotopic Mass: 486.17908656
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H26N2O6/c1-14-16(3)35-24-12-25-21(11-20(14)24)15(2)18(28(34)36-25)8-9-26(31)30-23(27(32)33)10-17-13-29-22-7-5-4-6-19(17)22/h4-7,11-13,23,29H,8-10H2,1-3H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: CUAQFXVLDHTMTG-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164254319
• PubChem CID: 1802276

CALCULATED PROPERTIES

• Acid pKa: 3.6645975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.304858
• LogD (pH = 7.4): 0.8184793
• Log P: 4.1378756
• Molar Refractivity: 133.09 cm^3
• Polarizability: 53.00122 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds