(2R)-3-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]butanamide

• ChemBase ID: 864844
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: n1c(c(sc1)CCC(=O)N[C@@H](C(=O)N)C(C)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)N)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C12H19N3O2S/c1-7(2)11(12(13)17)15-10(16)5-4-9-8(3)14-6-18-9/h6-7,11H,4-5H2,1-3H3,(H2,13,17)(H,15,16)/t11-/m1/s1
• InChIKey: UVKLBRRZTQFXDA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]butanamide
• IUPAC Traditional name: (2R)-3-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]butanamide
• Synonyms: N~2~-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-D-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52186537
• LogD (pH = 7.4): 0.52219087
• Log P: 0.52219874
• Molar Refractivity: 69.8198 cm^3
• Polarizability: 27.069221 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.16
• LOG S: -2.61
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6