(2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 219429
• Molecular Formular: C27H29NO6S
• Molecular Mass: 495.58726
• Monoisotopic Mass: 495.17155865
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C27H29NO6S/c1-16-19-11-18-9-10-27(2,3)34-22(18)13-23(19)33-26(32)20(16)12-24(29)28-21(25(30)31)15-35-14-17-7-5-4-6-8-17/h4-8,11,13,21H,9-10,12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: SGZOEZUTFWMORF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164275339
• PubChem CID: 16409335

CALCULATED PROPERTIES

• Acid pKa: 3.5227466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.17651
• LogD (pH = 7.4): 0.77783936
• Log P: 4.1463065
• Molar Refractivity: 134.2214 cm^3
• Polarizability: 52.05994 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds