(2R)-3-(benzylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 201647
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C27H27NO6S/c1-14-17(4)33-24-16(3)25-20(10-19(14)24)15(2)21(27(32)34-25)11-23(29)28-22(26(30)31)13-35-12-18-8-6-5-7-9-18/h5-10,22H,11-13H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: MNXHZTOHIHAFKG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164257557
• PubChem CID: 1761257

CALCULATED PROPERTIES

• Acid pKa: 3.558757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5727744
• LogD (pH = 7.4): 1.1509044
• Log P: 4.5078964
• Molar Refractivity: 134.8638 cm^3
• Polarizability: 52.63585 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