L-Piperacillin , CAS No.2743427-34-9

CAS: 2743427-34-9 Cat. No.: L964650 Formula: C₂₃H₂₇N₅O₇S Molecular Weight: 517.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
• IUPAC Name: (2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: IVBHGBMCVLDMKU-LDNFRZNASA-N
• INCHI: 1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m0/s1
• Molecular Weight: 517.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Piperazine carboxamides Dioxopiperazines N-acyl ureas N-alkylpiperazines Tertiary carboxylic acid amides Thiazolidines Dicarboximides Secondary carboxylic acid amides Azetidines Azacyclic compounds Thiohemiaminal derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Penicillin - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - Piperazine-1-carboxamide - Dioxopiperazine - Penam - N-alkylpiperazine - Ureide - N-acyl urea - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Beta-lactam - Dicarboximide - Thiazolidine - Tertiary carboxylic acid amide - Azetidine - Urea - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carbonic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Thioether - Hemithioaminal - Carboxylic acid - Dialkylthioether - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 517.600 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 517.163 Da
• Monoisotopic Mass: 517.163 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 982.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1