methyl (2S)-2-({3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase ID: 225106
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: c12c(onc2C)nc(cc1C(=O)N[C@H](C(=O)OC)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H19N3O4S/c1-8-7-10(12-9(2)18-22-14(12)16-8)13(19)17-11(5-6-23-4)15(20)21-3/h7,11H,5-6H2,1-4H3,(H,17,19)/t11-/m0/s1
• InChIKey: MDWCALBYHZOZKO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-({3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}formamido)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164281016
• PubChem CID: 56723678

CALCULATED PROPERTIES

• Acid pKa: 14.002427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68758357
• LogD (pH = 7.4): 0.6875853
• Log P: 0.6875854
• Molar Refractivity: 87.2178 cm^3
• Polarizability: 33.584988 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds