(3-Boc-amino-piperidin-1-YL)-(1H-indol-2-YL)-acetic acid - ≥95% , CAS No.885276-55-1

CAS: 885276-55-1 Cat. No.: B1006010 Molecular Weight: 373.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CCCN(C1)C(C2=CC3=CC=CC=C3N2)C(=O)O
• IUPAC Name: 2-(1H-indol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
• InChIKey: OTVZQGGULAQQJD-UHFFFAOYSA-N
• INCHI: 1S/C20H27N3O4/c1-20(2,3)27-19(26)21-14-8-6-10-23(12-14)17(18(24)25)16-11-13-7-4-5-9-15(13)22-16/h4-5,7,9,11,14,17,22H,6,8,10,12H2,1-3H3,(H,21,26)(H,24,25)
• Molecular Weight: 373.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Indoles Aralkylamines Substituted pyrroles Piperidines Benzenoids Carbamate esters Heteroaromatic compounds Trialkylamines Amino acids Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Piperidine - Heteroaromatic compound - Carbamic acid ester - Pyrrole - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 373.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 373.2 Da
• Monoisotopic Mass: 373.2 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1