methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 686288
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: C12(NC(=O)CC(=O)NC(C(=O)OC)CCSC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)C(NC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)CCSC
• InChI: InChI=1S/C19H30N2O4S/c1-25-18(24)15(3-4-26-2)20-16(22)8-17(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h12-15H,3-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: QPGAUUUZRSZPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl 2-{[3-(1-adamantylamino)-3-oxopropanoyl]amino}-4-(methylthio)butanoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.251198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4378259
• LogD (pH = 7.4): 1.4378203
• Log P: 1.437826
• Molar Refractivity: 100.4787 cm^3
• Polarizability: 39.82446 Å^3
• Polar Surface Area: 84.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.68
• Polar Surface Area: 84.5 Å^2