3-(furan-2-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid

• ChemBase ID: 421648
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: n1c(c(sc1)CCC(=O)NC(C(=O)O)Cc1occc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccco1)CCc1scnc1C
• InChI: InChI=1S/C14H16N2O4S/c1-9-12(21-8-15-9)4-5-13(17)16-11(14(18)19)7-10-3-2-6-20-10/h2-3,6,8,11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: GVTZLDFNQGUEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• Synonyms: 3-(2-furyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7271411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9209217
• LogD (pH = 7.4): -2.3963022
• Log P: 0.7249668
• Molar Refractivity: 76.1223 cm^3
• Polarizability: 29.225998 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.08
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7