(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199426
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H23NO6S/c1-10-12-4-6-15(21)11(2)17(12)26-19(25)13(10)5-7-16(22)20-14(18(23)24)8-9-27-3/h4,6,14,21H,5,7-9H2,1-3H3,(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: KRRPCCXDBQEDGR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255336
• PubChem CID: 6851178

CALCULATED PROPERTIES

• Acid pKa: 3.5889084
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46507075
• LogD (pH = 7.4): -1.0354924
• Log P: 2.3719656
• Molar Refractivity: 102.4633 cm^3
• Polarizability: 39.493454 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds