benzyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate;bis(4-methylbenzenesulfonic acid) - ≥97% , CAS No.24593-59-7

CAS: 24593-59-7 Cat. No.: B633107 EC Number: 246-334-2 PubChem CID: 14135414

GRADE & PURITY ≥97%

Synonyms

benzyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;4-methylbenzenesulfonic acid | O-Benzyl-L-histidine bis(toluene-p-sulfonate) | (S)-Benzyl2-amino-3-(1H-imidazol-4-yl)propanoatebis(4-methylbenzenesulfonate) | DTXSID40947485 | L-Histidine benzyl ester bis

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

benzyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;4-methylbenzenesulfonic acid | O-Benzyl-L-histidine bis(toluene-p-sulfonate) | (S)-Benzyl2-amino-3-(1H-imidazol-4-yl)propanoatebis(4-methylbenzenesulfonate) | DTXSID40947485 | L-Histidine benzyl ester bis

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CN=CN2)N
• IUPAC Name: benzyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;4-methylbenzenesulfonic acid
• InChIKey: FQHRMEOHSXSJBX-LTCKWSDVSA-N
• INCHI: 1S/C13H15N3O2.2C7H8O3S/c14-12(6-11-7-15-9-16-11)13(17)18-8-10-4-2-1-3-5-10;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7,9,12H,6,8,14H2,(H,15,16);2*2-5H,1H3,(H,8,9,10)/t12-;;/m0../s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)[C@H](CC2=CN=CN2)N
• Alternate CAS: 24593-59-7
• PubChem CID: 14135414

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 Histidine 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: Histidine and derivatives
• Alternative Parents: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Imidazolyl carboxylic acids and derivatives Aralkylamines Fatty acid esters Sulfonyls Organosulfonic acids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Histidine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Imidazolyl carboxylic acid derivative - Fatty acid ester - Aralkylamine - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Carbonyl group - Organosulfur compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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: 589.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 589.155 Da
• Monoisotopic Mass: 589.155 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 473.000
• 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: 3

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