2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

• ChemBase ID: 798256
• Molecular Formular: C13H17N5O8S2
• Molecular Mass: 435.43278
• Monoisotopic Mass: 435.05185453
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(N)n2)C(=O)N1S(=O)(=O)O
• Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C(=O)O)(C)C)/c2csc(n2)N)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
• InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid
• IUPAC Traditional name: aztreonam
• Synonyms: Aztreonam

Database IDs

• CAS Number: 78110-38-0

CALCULATED PROPERTIES

• Acid pKa: -1.8779536
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -4.6863904
• LogD (pH = 7.4): -6.120788
• Log P: -1.9186316
• Molar Refractivity: 92.9853 cm^3
• Polarizability: 36.662426 Å^3
• Polar Surface Area: 201.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%