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

• ChemBase ID: 224155
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)OC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C21H23NO6/c1-10-9-27-18-12(3)19-16(8-15(10)18)11(2)14(21(25)28-19)6-7-17(23)22-13(4)20(24)26-5/h8-9,13H,6-7H2,1-5H3,(H,22,23)/t13-/m0/s1
• InChIKey: MTCIZIGUYZHOOW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280065
• PubChem CID: 51052141

CALCULATED PROPERTIES

• Acid pKa: 11.976866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8425412
• LogD (pH = 7.4): 2.8425312
• Log P: 2.8425415
• Molar Refractivity: 102.0451 cm^3
• Polarizability: 40.326557 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