(2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide

• ChemBase ID: 611907
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: C(=O)(N[C@@H](C(=O)N)C)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: C[C@H](C(=O)N)NC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-10-6-7-22-14(10)9-18-13-5-3-4-12(8-13)16(21)19-11(2)15(17)20/h3-8,11,18H,9H2,1-2H3,(H2,17,20)(H,19,21)/t11-/m1/s1
• InChIKey: MTRBZURZKGWOGS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide
• IUPAC Traditional name: (2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide
• Synonyms: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048525
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9100901
• LogD (pH = 7.4): 1.9109106
• Log P: 1.9109211
• Molar Refractivity: 89.1713 cm^3
• Polarizability: 32.897587 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.44
• LOG S: -2.74
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6