(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 204614
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C19H23NO6S/c1-10-12-5-7-15(25-3)11(2)17(12)26-19(24)13(10)6-8-16(21)20-14(9-27-4)18(22)23/h5,7,14H,6,8-9H2,1-4H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: VLDBUDXMDMAQJL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164260524
• PubChem CID: 1769189

CALCULATED PROPERTIES

• Acid pKa: 3.5043757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31450775
• LogD (pH = 7.4): -1.0720868
• Log P: 2.3019927
• Molar Refractivity: 102.2342 cm^3
• Polarizability: 39.563072 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