(2S)-3-(1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 198183
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O6/c1-14(33-16-9-10-19-18-6-4-7-20(18)26(32)34-23(19)12-16)24(29)28-22(25(30)31)11-15-13-27-21-8-3-2-5-17(15)21/h2-3,5,8-10,12-14,22,27H,4,6-7,11H2,1H3,(H,28,29)(H,30,31)/t14?,22-/m0/s1
• InChIKey: HLTYOSXGJALPLI-JDMGRSRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254093
• PubChem CID: 16399120

CALCULATED PROPERTIES

• Acid pKa: 3.5915387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.663274
• LogD (pH = 7.4): 0.22081834
• Log P: 3.5667932
• Molar Refractivity: 123.0311 cm^3
• Polarizability: 48.736828 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds