(2S)-1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 201215
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-13-6-8-16(26-3)12(2)18(13)27-20(25)14(11)7-9-17(22)21-10-4-5-15(21)19(23)24/h6,8,15H,4-5,7,9-10H2,1-3H3,(H,23,24)/t15-/m0/s1
• InChIKey: DLMATRNKFRTDDR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164257125
• PubChem CID: 6351524

CALCULATED PROPERTIES

• Acid pKa: 3.4972084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14469694
• LogD (pH = 7.4): -1.237133
• Log P: 2.139097
• Molar Refractivity: 97.546 cm^3
• Polarizability: 37.61347 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds