(2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 207487
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O7/c1-13-15-8-9-20(32-2)23(33-3)22(15)34-25(31)17(13)11-21(28)27-19(24(29)30)10-14-12-26-18-7-5-4-6-16(14)18/h4-9,12,19,26H,10-11H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: RWIHBMGLWQUKNV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164263397
• PubChem CID: 1779877

CALCULATED PROPERTIES

• Acid pKa: 3.5416136
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.554224
• LogD (pH = 7.4): -0.85667694
• Log P: 2.5058584
• Molar Refractivity: 122.3834 cm^3
• Polarizability: 48.318653 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds