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

• ChemBase ID: 212288
• Molecular Formular: C22H27N3O9S
• Molecular Mass: 509.52948
• Monoisotopic Mass: 509.14680046
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C22H27N3O9S/c1-11-13(22(31)34-16-6-12(32-2)5-15(33-3)20(11)16)7-17(26)25-14(10-35-4)21(30)24-8-18(27)23-9-19(28)29/h5-6,14H,7-10H2,1-4H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t14-/m0/s1
• InChIKey: UZQQCHMPOOEDOY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268198
• PubChem CID: 16404367

CALCULATED PROPERTIES

• Acid pKa: 3.6343343
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.8864613
• LogD (pH = 7.4): -4.355006
• Log P: -1.0242352
• Molar Refractivity: 124.6622 cm^3
• Polarizability: 48.422092 Å^3
• Polar Surface Area: 169.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds