methyl 4-{4-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperazin-1-yl}benzoate

• ChemBase ID: 625075
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC)N
• InChI: InChI=1S/C17H25N3O3S/c1-23-17(22)13-3-5-14(6-4-13)19-8-10-20(11-9-19)16(21)15(18)7-12-24-2/h3-6,15H,7-12,18H2,1-2H3/t15-/m0/s1
• InChIKey: OMEDVUAVYVSCSN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-(4-L-methionyl-1-piperazinyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2110412
• LogD (pH = 7.4): 0.40981305
• Log P: 1.4548433
• Molar Refractivity: 97.7755 cm^3
• Polarizability: 37.53694 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.55
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5