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

• ChemBase ID: 198632
• 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)CSCc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C28H29NO6S/c1-15-18(4)34-25-17(3)26-22(12-21(15)25)16(2)20(28(33)35-26)10-11-24(30)29-23(27(31)32)14-36-13-19-8-6-5-7-9-19/h5-9,12,23H,10-11,13-14H2,1-4H3,(H,29,30)(H,31,32)/t23-/m0/s1
• InChIKey: ZQJVCDTZVBJKPI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254542
• PubChem CID: 1753002

CALCULATED PROPERTIES

• Acid pKa: 3.5886307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.046126
• LogD (pH = 7.4): 1.6054864
• Log P: 4.952465
• Molar Refractivity: 139.4648 cm^3
• Polarizability: 54.47571 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