2-[3-(benzylsulfanyl)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetic acid

• ChemBase ID: 211747
• Molecular Formular: C26H28N2O8S
• Molecular Mass: 528.57412
• Monoisotopic Mass: 528.15663687
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H28N2O8S/c1-15-18(26(33)36-21-10-17(34-2)9-20(35-3)24(15)21)11-22(29)28-19(25(32)27-12-23(30)31)14-37-13-16-7-5-4-6-8-16/h4-10,19H,11-14H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)
• InChIKey: ZBVOEKYTEACPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzylsulfanyl)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetic acid
• IUPAC Traditional name: [3-(benzylsulfanyl)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164267657
• PubChem CID: 4839027

CALCULATED PROPERTIES

• Acid pKa: 3.6307158
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.16397548
• LogD (pH = 7.4): -1.63034
• Log P: 1.7017431
• Molar Refractivity: 136.5205 cm^3
• Polarizability: 52.982235 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds