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

• ChemBase ID: 220301
• Molecular Formular: C23H29NO7S
• Molecular Mass: 463.54386
• Monoisotopic Mass: 463.16647327
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)CCSC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7S/c1-12-14(10-18(25)24-15(21(26)27)7-9-32-5)22(28)30-20-13-6-8-23(2,3)31-16(13)11-17(29-4)19(12)20/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)/t15-/m0/s1
• InChIKey: BFJHTIRIBVUVCT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276211
• PubChem CID: 17572123

CALCULATED PROPERTIES

• Acid pKa: 3.2339637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3384758
• LogD (pH = 7.4): -0.8554664
• Log P: 2.5838072
• Molar Refractivity: 120.7342 cm^3
• Polarizability: 46.885475 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