(2S,3S)-2,3-bis(benzoyloxy)-3-[(propan-2-yl)carbamoyl]propanoic acid - ≥97% , CAS No.2227199-14-4

CAS: 2227199-14-4 Cat. No.: B637961 Molecular Weight: 399.4 PubChem CID: 1572628

GRADE & PURITY ≥97%

Synonyms

2227199-14-4 | (2S,3S)-2,3-BIS(BENZOYLOXY)-3-[(PROPAN-2-YL)CARBAMOYL]PROPANOIC ACID | SCHEMBL21843284 | (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid | MFCD31705053 | AS-75711 | P18008 | (2S,3S)-2,3-BIS(BENZOYLOXY)-3-[(PROPAN-2-YL)CARBA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2227199-14-4 | (2S, 3S)-2, 3-BIS(BENZOYLOXY)-3-[(PROPAN-2-YL)CARBAMOYL]PROPANOIC ACID | SCHEMBL21843284 | (2S, 3S)-2, 3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid | MFCD31705053 | AS-75711 | P18008 | (2S, 3S)-2, 3-BIS(BENZOYLOXY)-3-[(PROPAN-2-YL)CARBA

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)NC(=O)C(C(C(=O)O)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• IUPAC Name: (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid
• InChIKey: YUZORMGPDNJKHY-IRXDYDNUSA-N
• INCHI: 1S/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1
• Isomeric SMILES: CC(C)NC(=O)[C@H]([C@@H](C(=O)O)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• PubChem CID: 1572628
• Molecular Weight: 399.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Tricarboxylic acids and derivatives Benzoyl derivatives N-acyl amines Monosaccharides Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Fatty amide - Monosaccharide - N-acyl-amine - Fatty acyl - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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