(2R)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206539
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H19NO6S/c1-9-11-5-4-10(23-2)6-14(11)24-17(22)12(9)7-15(19)18-13(8-25-3)16(20)21/h4-6,13H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: FNOLPVMUEYKOMR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262449
• PubChem CID: 1775892

CALCULATED PROPERTIES

• Acid pKa: 3.3477457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7934519
• LogD (pH = 7.4): -2.0715396
• Log P: 1.3440025
• Molar Refractivity: 92.592 cm^3
• Polarizability: 35.974495 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