methyl 2-({[(2S)-1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}amino)benzoate

• ChemBase ID: 201125
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C15H20N2O5S/c1-21-13(18)10-6-4-5-7-11(10)16-15(20)17-12(8-9-23-3)14(19)22-2/h4-7,12H,8-9H2,1-3H3,(H2,16,17,20)/t12-/m0/s1
• InChIKey: RDUOJLWTRNNEQS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(2S)-1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-({[(2S)-1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164257035
• PubChem CID: 1759102

CALCULATED PROPERTIES

• Acid pKa: 11.870682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5986335
• LogD (pH = 7.4): 2.5986197
• Log P: 2.5986338
• Molar Refractivity: 88.956 cm^3
• Polarizability: 33.87279 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds