(2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 199674
• Molecular Formular: C29H28N2O6
• Molecular Mass: 500.54242
• Monoisotopic Mass: 500.19473663
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C29H28N2O6/c1-14-17(4)36-26-16(3)27-22(12-21(14)26)15(2)19(29(35)37-27)9-10-25(32)31-24(28(33)34)11-18-13-30-23-8-6-5-7-20(18)23/h5-8,12-13,24,30H,9-11H2,1-4H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: PNAODLAZSJUWIH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164255584
• PubChem CID: 1804332

CALCULATED PROPERTIES

• Acid pKa: 3.677718
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8309522
• LogD (pH = 7.4): 1.3369787
• Log P: 4.651297
• Molar Refractivity: 138.1312 cm^3
• Polarizability: 54.76724 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds