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

• ChemBase ID: 192646
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-14-11-20(22-17-9-6-10-18(17)25(30)32-21(22)12-14)31-15(2)23(27)26-19(24(28)29)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,19H,6,9-10,13H2,1-2H3,(H,26,27)(H,28,29)/t15?,19-/m0/s1
• InChIKey: HVZIUDGOLUUDIJ-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248556
• PubChem CID: 16397884

CALCULATED PROPERTIES

• Acid pKa: 3.3839085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8784992
• LogD (pH = 7.4): 0.57452446
• Log P: 3.9814525
• Molar Refractivity: 116.9858 cm^3
• Polarizability: 45.32216 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds