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

• ChemBase ID: 206017
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CSC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6S/c1-14-18(10-11-22(29)28-21(13-35-4)26(30)31)27(32)34-24-15(2)25-20(12-19(14)24)23(16(3)33-25)17-8-6-5-7-9-17/h5-9,12,21H,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: KMDXCFAKTVWZEM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261927
• PubChem CID: 1806487

CALCULATED PROPERTIES

• Acid pKa: 3.4302516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4069345
• LogD (pH = 7.4): 1.0704999
• Log P: 4.465574
• Molar Refractivity: 134.898 cm^3
• Polarizability: 54.061146 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds