2-(4-Boc-piperazinyl)-2-(4-methylphenyl)acetic acid - ≥98% , CAS No.885274-11-3

CAS: 885274-11-3 Cat. No.: B300949 Molecular Weight: 334.41

GRADE & PURITY ≥98%

Synonyms

2-{4-[(Tert-Butoxy)Carbonyl]Piperazin-1-Yl}-2-(4-Methylphenyl)Acetic Acid | 2-(4-Boc-piperazinyl)-2-(4-methylphenyl)acetic acid | DTXSID70376103 | FT-0741545 | 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(p-tolyl)aceticacid | 1-BOC-4-(CARBOXY-P-TOLYL-METH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-{4-[(Tert-Butoxy)Carbonyl]Piperazin-1-Yl}-2-(4-Methylphenyl)Acetic Acid | 2-(4-Boc-piperazinyl)-2-(4-methylphenyl)acetic acid | DTXSID70376103 | FT-0741545 | 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(p-tolyl)aceticacid | 1-BOC-4-(CARBOXY-P-TOLYL-METH

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(C(=O)O)N2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: 2-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
• InChIKey: CLCQDAVXBHICCA-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O4/c1-13-5-7-14(8-6-13)15(16(21)22)19-9-11-20(12-10-19)17(23)24-18(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• Isomeric SMILES: CC1=CC=C(C=C1)C(C(=O)O)N2CCN(CC2)C(=O)OC(C)(C)C
• Molecular Weight: 334.41
• Reaxy-Rn: 9716295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9716295&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 Alpha amino acids

• 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: Alpha amino acids
• Alternative Parents: Piperazine carboxylic acids Toluenes N-alkylpiperazines Aralkylamines 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: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Piperazine-1-carboxylic acid - Aralkylamine - N-alkylpiperazine - Toluene - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 334.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 334.189 Da
• Monoisotopic Mass: 334.189 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• 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