(2R)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206266
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C17H19NO6S/c1-8-4-12(19)15-9(2)10(17(23)24-13(15)5-8)6-14(20)18-11(7-25-3)16(21)22/h4-5,11,19H,6-7H2,1-3H3,(H,18,20)(H,21,22)/t11-/m0/s1
• InChIKey: RLXRYADEZRLRMH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262176
• PubChem CID: 6851446

CALCULATED PROPERTIES

• Acid pKa: 3.2211838
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.548793
• LogD (pH = 7.4): -1.9183214
• Log P: 1.7115299
• Molar Refractivity: 93.1509 cm^3
• Polarizability: 35.834717 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds