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

• ChemBase ID: 224145
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)OC)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27NO6/c1-11(2)19(23(27)28-6)24-18(25)8-7-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-22(15)26/h9-11,19H,7-8H2,1-6H3,(H,24,25)/t19-/m0/s1
• InChIKey: QNRNGNKPJOONLE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280055
• PubChem CID: 51052131

CALCULATED PROPERTIES

• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.003904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.730036
• LogD (pH = 7.4): 3.7300272
• Log P: 3.7300367
• Molar Refractivity: 111.0407 cm^3
• Polarizability: 44.00153 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds