2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)propanoic acid - ≥95% , CAS No.680579-19-5

CAS: 680579-19-5 Cat. No.: P699941 Molecular Weight: 258.318 EC Number: 673-925-6 PubChem CID: 2735645

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• IUPAC Name: 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
• InChIKey: ZCGDPFOTLCUUFB-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
• Isomeric SMILES: CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• PubChem CID: 2735645
• Molecular Weight: 258.318

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 Alanine 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: Alanine and derivatives
• Alternative Parents: Alpha amino acids Piperazine carboxylic acids N-alkylpiperazines Carbamate esters Trialkylamines Organic carbonic acids and derivatives Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - Piperazine-1-carboxylic acid - N-alkylpiperazine - 1,4-diazinane - Piperazine - Carbamic acid ester - Carbonic acid derivative - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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: 258.310 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 258.158 Da
• Monoisotopic Mass: 258.158 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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