(R)-N-Boc-5-hydroxy-trp-ome - ≥95% , CAS No.1234880-33-1

CAS: 1234880-33-1 Cat. No.: R1013553 Molecular Weight: 334.400

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)N[C@H](CC1=CNC2=C1C=C(C=C2)O)C(=O)OC
• IUPAC Name: methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: XNPXNIXOCSKSGI-CQSZACIVSA-N
• INCHI: 1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(21)23-4)7-10-9-18-13-6-5-11(20)8-12(10)13/h5-6,8-9,14,18,20H,7H2,1-4H3,(H,19,22)/t14-/m1/s1
• Molecular Weight: 334.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Serotonins
• Alternative Parents: Alpha amino acid esters Indolyl carboxylic acids and derivatives 3-alkylindoles Hydroxyindoles 1-hydroxy-2-unsubstituted benzenoids Fatty acid esters Substituted pyrroles Carbamate esters Heteroaromatic compounds Methyl esters Organic carbonic acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Serotonin - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - Hydroxyindole - 3-alkylindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Substituted pyrrole - Benzenoid - Fatty acyl - Methyl ester - Carbamic acid ester - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as serotonins. These are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
• 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: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 334.153 Da
• Monoisotopic Mass: 334.153 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 462.000
• 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