Boc-Gly-OH-2,2-d₂ - ≥98 atom% D , CAS No.42492-65-9

CAS: 42492-65-9 Cat. No.: B472014 Formula: Boc-NHCD₂CO₂H Peso molecolare: 177.19

GRADE & PURITY ≥98 atom% D

Synonyms

N-[(1,1-Dimethylethoxy)carbonyl]glycine-2,2-d2 | Boc-Gly-OH-2,2-d2 | GLYCINE-2,2-D2-N-T-BOC | DTXSID601246029 | Boc-Glycine-d2 | D98376 | 2,2-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid | HY-Y0978S1 | MS-22949 | Boc-Gly-OH-2,2-d2, 98 a

Storage

Room temperature

Specifications

Sinonimi

N-[(1,1-Dimethylethoxy)carbonyl]glycine-2,2-d2 | Boc-Gly-OH-2,2-d2 | GLYCINE-2,2-D2-N-T-BOC | DTXSID601246029 | Boc-Glycine-d2 | D98376 | 2,2-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid | HY-Y0978S1 | MS-22949 | Boc-Gly-OH-2,2-d2, 98 a

Specifiche e purezza

≥98 atom% D

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98 atom% D

Nomi e identificatori

Sorrisi canonici

CC(C)(C)OC(=O)NCC(=O)O

IUPAC Name

2,2-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

InChIKey

VRPJIFMKZZEXLR-APZFVMQVSA-N

INCHI

1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i4D2

Isomeri SMILES

[2H]C([2H])(C(=O)O)NC(=O)OC(C)(C)C

Peso molecolare

177.19

Reaxy-Rn

1101514

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): Not applicable
• Punto di infiammabilità (°C): Not applicable
• Punto di fusione (°C): 86-89℃ (lit.)
• Peso molecolare: 177.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 177.097 Da
• Monoisotopic Mass: 177.097 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• Isotope Atom Count: 2
• Defined Atom Stereocenter Count: 0
• 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