(S)-Benzyl 4-isopropyl-2,5-dioxooxazolidine-3-carboxylate - ≥95% , CAS No.158257-41-1

CAS: 158257-41-1 Cat. No.: S587447 Molecular Weight: 277.27 EC Number: 605-141-7 PubChem CID: 11065729

GRADE & PURITY ≥95%

Synonyms

benzyl (4S)-2,5-dioxo-4-(propan-2-yl)-1,3-oxazolidine-3-carboxylate | (S)-4-(1-Methylethyl)-2,5-dioxo-3-oxazolidinecarboxylic Acid Phenylmethyl Ester;N-Cbz-L-valine N-Carboxyanhydride | J-009486 | SCHEMBL5166676 | AS-3214 | 3-Oxazolidinecarboxylic acid, 4

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

benzyl (4S)-2, 5-dioxo-4-(propan-2-yl)-1, 3-oxazolidine-3-carboxylate | (S)-4-(1-Methylethyl)-2, 5-dioxo-3-oxazolidinecarboxylic Acid Phenylmethyl Ester;N-Cbz-L-valine N-Carboxyanhydride | J-009486 | SCHEMBL5166676 | AS-3214 | 3-Oxazolidinecarboxylic acid, 4

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
• InChIKey: PBXWOGVKYLPBQY-NSHDSACASA-N
• INCHI: 1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
• Isomeric SMILES: CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2
• PubChem CID: 11065729
• Molecular Weight: 277.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Oxazolidinones Carbamate esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Oxazolidinone - Oxazolidine - Carbamic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 277.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 277.095 Da
• Monoisotopic Mass: 277.095 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 400.000
• 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