(S)-Benzyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate - ≥97% , CAS No.13512-57-7

CAS: 13512-57-7 Cat. No.: B727937 Molecular Weight: 322.36 PubChem CID: 14420402

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)N)C(=O)OCC1=CC=CC=C1
• IUPAC Name: benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• InChIKey: VNFPRPGXGYMAKL-LBPRGKRZSA-N
• INCHI: 1S/C16H22N2O5/c1-16(2,3)23-15(21)18-12(9-13(17)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,19)(H,18,21)/t12-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OCC1=CC=CC=C1
• Alternate CAS: 13512-57-7
• PubChem CID: 14420402
• Molecular Weight: 322.36

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 Asparagine 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: Asparagine and derivatives
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Fatty acid esters Fatty amides Carbamate esters Primary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Asparagine or derivatives - Alpha-amino acid ester - Benzyloxycarbonyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carbamic acid ester - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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

• Molecular Weight: 322.360 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 322.153 Da
• Monoisotopic Mass: 322.153 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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