Boc-D-His-OH - ≥96% , CAS No.50654-94-9

CAS: 50654-94-9 Cat. No.: B592370 Molecular Weight: 255.27

GRADE & PURITY ≥96%

Synonyms

Nα-Boc-D-histidine；(R)-2-[(tert-Butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propionic Acid；(tert-Butoxycarbonyl)-D-histidine；N(alpha)-Boc-D-histidine；N(alpha)-tert-Butoxycarbonyl-D-histidine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Nα-Boc-D-histidine；(R)-2-[(tert-Butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propionic Acid；(tert-Butoxycarbonyl)-D-histidine；N(alpha)-Boc-D-histidine；N(alpha)-tert-Butoxycarbonyl-D-histidine

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504760917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760917
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CN=CN1)C(=O)O
• IUPAC Name: (2R)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: AYMLQYFMYHISQO-MRVPVSSYSA-N
• INCHI: 1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CN=CN1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 255.27
• Reaxy-Rn: 5757358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5757358&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: Imidazolyl carboxylic acids and derivatives Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Imidazolyl carboxylic acid derivative - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - 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

• Melt Point(°C): 208 °C
• Molecular Weight: 255.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 255.122 Da
• Monoisotopic Mass: 255.122 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• 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

References

1. Han Yang, Min Liu, Jingwen Jia, XiaoFang Li, Siyi Liu, Jingya Xiu, Jiulong Zhang, Xiuli Zhao.  (2025)  Biomimetic carrier-free nanoplatform based on natural polyphenols and siRNA for targeted therapy in rheumatoid arthritis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.162651]