carindacillin - Moligand™ , CAS No.35531-88-5

CAS: 35531-88-5 Cat. No.: C608324 PubChem CID: 93184

GRADE & PURITY Moligand™

Synonyms

6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid | DTXSID6048705 | N-((2R,5R,6R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamidsaeure | CAS-35531-88-5 | 4-THIA

Storage

Room temperature

Specifications

Synonyme

6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid | DTXSID6048705 | N-((2R,5R,6R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamidsaeure | CAS-35531-88-5 | 4-THIA

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

• Kanonisches Lächeln: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c1ccccc1)C(=O)Oc1cc2c(CCC2)cc1)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: JIRBAUWICKGBFE-MNRDOXJOSA-N
• INCHI: 1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1
• Isomere SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C
• PubChem CID: 93184

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Indanes Penams Benzene and substituted derivatives Dicarboxylic acids and derivatives Thiazolidines Tertiary carboxylic acid amides Azetidines Carboxylic acid esters Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids Dialkylthioethers Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Indane - Penam - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Carboxylic acid ester - Lactam - Dialkylthioether - Organoheterocyclic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hemithioaminal - Thioether - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: penicillin

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

Zugehörige Ziele (menschlich)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 494.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 494.151 Da
• Monoisotopic Mass: 494.151 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 887.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 35531-88-5. InChIKey JIRBAUWICKGBFE-MNRDOXJOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.