(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid - ≥97% , CAS No.23632-67-9

CAS: 23632-67-9 Cat. No.: I168887 Molecular Weight: 293.27 EC Number: 623-209-4

GRADE & PURITY ≥97%

Synonyms

4-Oxazolidinepropanoic acid, 5-oxo-3-[(phenylmethoxy)carbonyl]-, (4S)- | AS-37188 | AYOCGDFDOZVEKT-NSHDSACASA-N | (S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid, 97% | (S)-3-(3-Cbz-5-oxo-4-oxazolidinyl)propionicAcid | AKOS015913064 | (S)-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Oxazolidinepropanoic acid, 5-oxo-3-[(phenylmethoxy)carbonyl]-, (4S)- | AS-37188 | AYOCGDFDOZVEKT-NSHDSACASA-N | (S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid, 97% | (S)-3-(3-Cbz-5-oxo-4-oxazolidinyl)propionicAcid | AKOS015913064 | (S)-

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1N(C(C(=O)O1)CCC(=O)O)C(=O)OCC2=CC=CC=C2
• IUPAC Name: 3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoic acid
• InChIKey: AYOCGDFDOZVEKT-NSHDSACASA-N
• INCHI: 1S/C14H15NO6/c16-12(17)7-6-11-13(18)21-9-15(11)14(19)20-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)/t11-/m0/s1
• Isomeric SMILES: C1N([C@H](C(=O)O1)CCC(=O)O)C(=O)OCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 293.27
• Reaxy-Rn: 1225197
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1225197&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Benzyloxycarbonyls Oxazolidinones Dicarboxylic acids and derivatives Carbamate esters Organic carbonic acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Oxazolidinone - Oxazolidine - Carbamic acid ester - Carboxylic acid ester - Lactone - Carbonic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Sensitivity: air sensitive
• Refractive Index: 1.535
• Specific Rotation[α]: +88°（c = 1 in methanol）
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 293.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 293.09 Da
• Monoisotopic Mass: 293.09 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 404.000
• 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