(S)-Boc-3-amino-2-(phenylsulfonylamino)-propionic acid - ≥95% , CAS No.342888-28-2

CAS: 342888-28-2 Cat. No.: S1280437 PubChem CID: 2755993

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCC(C(=O)O)NS(=O)(=O)C1=CC=CC=C1
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: SIWHQQQQQGDBKG-NSHDSACASA-N
• INCHI: 1S/C14H20N2O6S/c1-14(2,3)22-13(19)15-9-11(12(17)18)16-23(20,21)10-7-5-4-6-8-10/h4-8,11,16H,9H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C1=CC=CC=C1
• PubChem CID: 2755993

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Organosulfonamides Carbamate esters Aminosulfonyl compounds Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Aminosulfonyl compound - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 344.390 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 344.104 Da
• Monoisotopic Mass: 344.104 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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