Boc-His-ome - ≥97% , CAS No.2488-14-4

CAS: 2488-14-4 Cat. No.: B183127 Formula: C₁₂H₁₉N₃O₄ Molecular Weight: 269.3

GRADE & PURITY ≥97%

Synonyms

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | A877775 | methyl (2s)-3-(1h-imidazol-5-yl)-2-((2-methylpropan-2-yl)oxycarbonylamino)propanoate | AS-10411 | N-Boc-L-histidine methyl ester | BOC-HIS-OME | (S)-methyl 2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | A877775 | methyl (2s)-3-(1h-imidazol-5-yl)-2-((2-methylpropan-2-yl)oxycarbonylamino)propanoate | AS-10411 | N-Boc-L-histidine methyl ester | BOC-HIS-OME | (S)-methyl 2-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Canonical Smiles

CC(C)(C)OC(=O)NC(CC1=CN=CN1)C(=O)OC

IUPAC Name

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

InChIKey

RWEVEEORUORBAX-VIFPVBQESA-N

INCHI

1S/C12H19N3O4/c1-12(2,3)19-11(17)15-9(10(16)18-4)5-8-6-13-7-14-8/h6-7,9H,5H2,1-4H3,(H,13,14)(H,15,17)/t9-/m0/s1

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)OC

Molecular Weight

269.3

Reaxy-Rn

44439290

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44439290&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 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 Imidazolyl carboxylic acids and derivatives Fatty acid esters Methyl esters Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid ester - Imidazolyl carboxylic acid derivative - Fatty acid ester - Fatty acyl - Azole - Imidazole - Carbamic acid ester - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - 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: 269.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 269.138 Da
• Monoisotopic Mass: 269.138 Da
• Topological Polar Surface Area: 93.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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