(2R)-3-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 206601
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C18H21NO6S/c1-9-5-13(16-10(2)11(3)18(23)25-14(16)6-9)24-7-15(20)19-12(8-26-4)17(21)22/h5-6,12H,7-8H2,1-4H3,(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: RFZFCYXYOHGQFW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164262511
• PubChem CID: 1776096

CALCULATED PROPERTIES

• Acid pKa: 3.1579452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10561608
• LogD (pH = 7.4): -1.2414731
• Log P: 2.2110803
• Molar Refractivity: 97.4514 cm^3
• Polarizability: 37.73197 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds