4-Hydroxypenicillin V - ≥95% , CAS No.20880-67-5

CAS: 20880-67-5 Cat. No.: H990329 分子式: C₁₆H₁₈N₂O₆S 分子量: 366.39 PubChem CID: 167942

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=C(C=C3)O)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: DXLWRYXQESUXNE-MBNYWOFBSA-N
• INCHI: 1S/C16H18N2O6S/c1-16(2)12(15(22)23)18-13(21)11(14(18)25-16)17-10(20)7-24-9-5-3-8(19)4-6-9/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1
• 異性体SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=C(C=C3)O)C(=O)O)C
• PubChem CID: 167942
• 分子量: 366.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives 4-alkoxyphenols Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Tertiary carboxylic acid amides Thiazolidines Azetidines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 4-alkoxyphenol - Phenoxy compound - Penam - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Thiazolidine - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

化学的性質と物理的性質

• 分子量: 366.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 366.089 Da
• Monoisotopic Mass: 366.089 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 575.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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