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

• ChemBase ID: 204947
• Molecular Formular: C23H27NO6S
• Molecular Mass: 445.52858
• Monoisotopic Mass: 445.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6S/c1-12-13(6-7-20(25)24-17(11-31-5)21(26)27)22(28)30-19-9-18-15(8-14(12)19)16(10-29-18)23(2,3)4/h8-10,17H,6-7,11H2,1-5H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: YPQSGAXFMLIWHS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260857
• PubChem CID: 1771429

CALCULATED PROPERTIES

• Acid pKa: 3.4166133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5787215
• LogD (pH = 7.4): 0.25176007
• Log P: 3.650422
• Molar Refractivity: 118.2368 cm^3
• Polarizability: 46.889038 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