(2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 198792
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c1-15-24(12-11-20-19-8-3-4-9-21(19)28(34)36-25(15)20)35-16(2)26(31)30-23(27(32)33)13-17-14-29-22-10-6-5-7-18(17)22/h5-7,10-12,14,16,23,29H,3-4,8-9,13H2,1-2H3,(H,30,31)(H,32,33)/t16?,23-/m0/s1
• InChIKey: FOLPMQBRYIKEMW-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164254702
• PubChem CID: 16399256

CALCULATED PROPERTIES

• Acid pKa: 3.6777592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7044914
• LogD (pH = 7.4): 1.210485
• Log P: 4.524783
• Molar Refractivity: 132.6733 cm^3
• Polarizability: 52.341396 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds