N-Carbobenzoxy-DL-aspartic Acid - ≥95%(T) , CAS No.4515-21-3

CAS: 4515-21-3 Cat. No.: N159601 Molecular Weight: 267.24

GRADE & PURITY ≥95%(T)

Synonyms

FT-0651646 | EN300-717887 | 2-(benzyloxycarbonyl)succinate | AM20060834 | Aspartic acid, N-benzyl ester, L- | DTXSID10859586 | Azepexol | CARBOBENZYLOXY-DL-ASPARTIC ACID | Luret | N-Carbobenzoxy-DL-aspartic Acid | AB00259 | Azobisbenzene | MFCD00063182 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0651646 | EN300-717887 | 2-(benzyloxycarbonyl)succinate | AM20060834 | Aspartic acid, N-benzyl ester, L- | DTXSID10859586 | Azepexol | CARBOBENZYLOXY-DL-ASPARTIC ACID | Luret | N-Carbobenzoxy-DL-aspartic Acid | AB00259 | Azobisbenzene | MFCD00063182 |

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 504754582
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754582
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)O
• IUPAC Name: 2-(phenylmethoxycarbonylamino)butanedioic acid
• InChIKey: XYXYXSKSTZAEJW-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)O
• Molecular Weight: 267.24
• Reaxy-Rn: 2336721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2336721&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: Benzyloxycarbonyls Dicarboxylic acids and derivatives Carbamate esters Organic carbonic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 115 °C
• Molecular Weight: 267.230 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 267.074 Da
• Monoisotopic Mass: 267.074 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1