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

• ChemBase ID: 191891
• Molecular Formular: C20H21NO8
• Molecular Mass: 403.38264
• Monoisotopic Mass: 403.12671664
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@@H](CC(=O)O)C(=O)O)C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C20H21NO8/c1-9-6-14(17-11-4-3-5-12(11)20(27)29-15(17)7-9)28-10(2)18(24)21-13(19(25)26)8-16(22)23/h6-7,10,13H,3-5,8H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t10?,13-/m0/s1
• InChIKey: FNGUNEPDUTVIBN-HQVZTVAUSA-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]butanedioic acid
• IUPAC Traditional name: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]butanedioic acid

Database IDs

• PubChem SID: 164247801
• PubChem CID: 16397752

CALCULATED PROPERTIES

• Acid pKa: 3.0315523
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3984418
• LogD (pH = 7.4): -4.1981215
• Log P: 1.6833142
• Molar Refractivity: 98.4022 cm^3
• Polarizability: 38.243053 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds