methyl (2S)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoate

• ChemBase ID: 224309
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)OC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C22H25NO6/c1-10-14(5)28-19-12(3)20-17(9-16(10)19)11(2)15(22(26)29-20)7-8-18(24)23-13(4)21(25)27-6/h9,13H,7-8H2,1-6H3,(H,23,24)/t13-/m0/s1
• InChIKey: BYMGQXQSLAGLNV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoate

Database IDs

• PubChem SID: 164280219
• PubChem CID: 51052283

CALCULATED PROPERTIES

• Acid pKa: 11.986627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0421026
• LogD (pH = 7.4): 3.0420928
• Log P: 3.0421028
• Molar Refractivity: 107.1948 cm^3
• Polarizability: 42.086735 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds