(2S)-4-(methylsulfanyl)-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 206449
• Molecular Formular: C28H29NO6S
• Molecular Mass: 507.59796
• Monoisotopic Mass: 507.17155865
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H29NO6S/c1-15-19(10-11-23(30)29-22(27(31)32)12-13-36-4)28(33)35-25-16(2)26-21(14-20(15)25)24(17(3)34-26)18-8-6-5-7-9-18/h5-9,14,22H,10-13H2,1-4H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: FPRHIGVMHOSUTH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164262359
• PubChem CID: 1775598

CALCULATED PROPERTIES

• Acid pKa: 3.5160973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.705211
• LogD (pH = 7.4): 1.3109144
• Log P: 4.6814413
• Molar Refractivity: 139.6094 cm^3
• Polarizability: 55.902847 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds