N-Benzyloxycarbonyl-L-aspartic acid 1-benzyl ester - ≥95% , CAS No.4779-31-1

CAS: 4779-31-1 Cat. No.: N134979 Molecular Weight: 357.36

GRADE & PURITY ≥95%

Synonyms

(3S)-4-oxidanylidene-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butanoic acid | DTXSID60426388 | A827341 | UYOZWZKJQRBZRH-INIZCTEOSA-N | Z-Asp-OBzl | benzyloxycarbonyl-l-aspartic-benzyl ester | Z-Asp-OBn | (s)-4-(benzyloxy)-3-(benzyloxycarbonylamino)-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3S)-4-oxidanylidene-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butanoic acid | DTXSID60426388 | A827341 | UYOZWZKJQRBZRH-INIZCTEOSA-N | Z-Asp-OBzl | benzyloxycarbonyl-l-aspartic-benzyl ester | Z-Asp-OBn | (s)-4-(benzyloxy)-3-(benzyloxycarbonylamino)-4

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764457
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764457
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)C(CC(=O)O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: (3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butanoic acid
• InChIKey: UYOZWZKJQRBZRH-INIZCTEOSA-N
• INCHI: 1S/C19H19NO6/c21-17(22)11-16(18(23)25-12-14-7-3-1-4-8-14)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,22)/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2
• Molecular Weight: 357.36
• Reaxy-Rn: 2484809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2484809&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 Aspartic acid and derivatives

• 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: Aspartic acid and derivatives
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Fatty acid esters Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Benzyloxycarbonyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Solubility: Soluble in Acetone, Chloroform, Dichloromethane and Ether
• Melt Point(°C): 82-83°C
• Molecular Weight: 357.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 357.121 Da
• Monoisotopic Mass: 357.121 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 469.000
• 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