Boc-D-His(Bom)-OH - ≥98% , CAS No.99310-01-7

CAS: 99310-01-7 Cat. No.: B1041599 Summenformel: C₁₉H₂₅N₃O₅ Molekulargewicht: 375.4 PubChem CID: 7018759

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CC(C)(C)OC(=O)NC(CC1=CN=CN1COCC2=CC=CC=C2)C(=O)O

IUPAC Name

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid

InChIKey

LPVKZCHCZSFTOJ-MRXNPFEDSA-N

INCHI

1S/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-20-12-22(15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m1/s1

Isomere SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CN=CN1COCC2=CC=CC=C2)C(=O)O

Alternative CAS-Nummer

99310-01-7

PubChem CID

7018759

Molekulargewicht

375.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 375.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 375.179 Da
• Monoisotopic Mass: 375.179 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 488.000
• 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