3-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetamido}propanoic acid

• ChemBase ID: 325264
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C12H17N3O4S/c1-2-3-10-15-8(7-20-10)12(19)14-6-9(16)13-5-4-11(17)18/h7H,2-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)
• InChIKey: BZCMKEINHPCXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetamido}propanoic acid
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)carbonyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4786808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0425181
• LogD (pH = 7.4): -3.411688
• Log P: -0.029912671
• Molar Refractivity: 72.1256 cm^3
• Polarizability: 27.534117 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.2
• LOG S: -2.52
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 8