N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 218195
• Molecular Formular: C22H27NO5S
• Molecular Mass: 417.51848
• Monoisotopic Mass: 417.16099397
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CO
• InChI: InChI=1S/C22H27NO5S/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(26)28-20)5-6-21(25)23-15(11-24)7-8-29-4/h9-10,15,24H,5-8,11H2,1-4H3,(H,23,25)/t15-/m0/s1
• InChIKey: IDNAHKMBOUVNFY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164274105
• PubChem CID: 16408173

CALCULATED PROPERTIES

• Acid pKa: 14.7508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.71394
• LogD (pH = 7.4): 2.713941
• Log P: 2.7139413
• Molar Refractivity: 114.6058 cm^3
• Polarizability: 45.0638 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds