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

• ChemBase ID: 205541
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-14-10-22(24-18-7-5-8-19(18)27(33)35-23(24)11-14)34-15(2)25(30)29-21(26(31)32)12-16-13-28-20-9-4-3-6-17(16)20/h3-4,6,9-11,13,15,21,28H,5,7-8,12H2,1-2H3,(H,29,30)(H,31,32)/t15?,21-/m0/s1
• InChIKey: DDVBTUDDYVURFL-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261451
• PubChem CID: 16401400

CALCULATED PROPERTIES

• Acid pKa: 3.4962862
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0849698
• LogD (pH = 7.4): 0.7037225
• Log P: 4.0802145
• Molar Refractivity: 128.0723 cm^3
• Polarizability: 50.501896 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