(S)-ethyl 2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate - ≥97% , CAS No.67630-00-6

CAS: 67630-00-6 Cat. No.: S1337399 Molecular Weight: 338.36 PubChem CID: 10593086

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• IUPAC Name: ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoate
• InChIKey: KVEDDVRFINSSND-ZDUSSCGKSA-N
• INCHI: 1S/C16H22N2O6/c1-5-23-14(19)13(17-15(20)24-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22/h6-9,13H,5,10H2,1-4H3,(H,17,20)/t13-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• PubChem CID: 10593086
• Molecular Weight: 338.36

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid esters Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Fatty acid esters Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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: 338.360 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 338.148 Da
• Monoisotopic Mass: 338.148 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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