(2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}propanoic acid

• ChemBase ID: 213458
• Molecular Formular: C26H28N2O7S
• Molecular Mass: 512.57472
• Monoisotopic Mass: 512.16172225
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H28N2O7S/c1-15-18-9-10-21(34-3)16(2)24(18)35-26(33)19(15)11-22(29)27-12-23(30)28-20(25(31)32)14-36-13-17-7-5-4-6-8-17/h4-10,20H,11-14H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t20-/m0/s1
• InChIKey: MQFDATYEZBDMIM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}propanoic acid

Database IDs

• PubChem SID: 164269368
• PubChem CID: 16405057

CALCULATED PROPERTIES

• Acid pKa: 3.7968724
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.66761905
• LogD (pH = 7.4): -0.8909841
• Log P: 2.3728359
• Molar Refractivity: 135.0985 cm^3
• Polarizability: 52.1986 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds