(2S)-4-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 216597
• Molecular Formular: C23H29NO7S
• Molecular Mass: 463.54386
• Monoisotopic Mass: 463.16647327
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)CCSC)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO7S/c1-12-13(2)22(28)30-20-14-6-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-15(21(26)27)7-9-32-5/h10,15H,6-9,11H2,1-5H3,(H,24,25)(H,26,27)/t15-/m0/s1
• InChIKey: SVCWLYSJJHTXOF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164272507
• PubChem CID: 16406874

CALCULATED PROPERTIES

• Acid pKa: 3.08701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.554803
• LogD (pH = 7.4): -0.5258425
• Log P: 2.9374638
• Molar Refractivity: 120.5524 cm^3
• Polarizability: 46.88506 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds