(R,S)-3-Boc-amino-9-boc-1,2,3,4-tetrahydro-carbazole-3-carboxylic acid , CAS No.1031927-09-9

CAS: 1031927-09-9 Cat. No.: R1267654 Molecular Weight: 430.49 PubChem CID: 44118853

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1(CCC2=C(C1)C3=CC=CC=C3N2C(=O)OC(C)(C)C)C(=O)O
• IUPAC Name: 9-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dihydro-1H-carbazole-3-carboxylic acid
• InChIKey: SWRSXXABCASEQK-UHFFFAOYSA-N
• INCHI: 1S/C23H30N2O6/c1-21(2,3)30-19(28)24-23(18(26)27)12-11-17-15(13-23)14-9-7-8-10-16(14)25(17)20(29)31-22(4,5)6/h7-10H,11-13H2,1-6H3,(H,24,28)(H,26,27)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1(CCC2=C(C1)C3=CC=CC=C3N2C(=O)OC(C)(C)C)C(=O)O
• PubChem CID: 44118853
• Molecular Weight: 430.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Indolecarboxylic acids Alpha amino acids and derivatives 3-alkylindoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indolecarboxylic acid - Indolecarboxylic acid derivative - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Carbamic acid ester - Pyrrole - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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: 430.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 430.21 Da
• Monoisotopic Mass: 430.21 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 725.000
• 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