methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-3-phenylpropanoate

• ChemBase ID: 224724
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C27H29NO6/c1-17(2)16-33-20-10-11-21-18(3)22(26(30)34-24(21)15-20)12-13-25(29)28-23(27(31)32-4)14-19-8-6-5-7-9-19/h5-11,15,23H,1,12-14,16H2,2-4H3,(H,28,29)/t23-/m0/s1
• InChIKey: YUNLXVKOXSRZAB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164280634
• PubChem CID: 52905244

CALCULATED PROPERTIES

• Acid pKa: 11.996549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1298413
• LogD (pH = 7.4): 4.129832
• Log P: 4.1298413
• Molar Refractivity: 127.6485 cm^3
• Polarizability: 49.801983 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds