Boc-Ala-OH-1-¹³C - ≥99 atom% 13C , CAS No.201740-78-5

CAS: 201740-78-5 Cat. No.: B473865 Summenformel: CH₃CH(NH-Boc)¹³CO₂H Molekulargewicht: 190.2

GRADE & PURITY ≥99 atom% 13C

Synonyms

Boc-Ala-OH-1-13C | N-(tert-Butoxycarbonyl)-L-alanine-1-13c,99 atom % 13c | HY-41121S | N-(tert-Butoxycarbonyl)-L-(1-~13~C)alanine | Boc-Ala-OH-1-13C, 99 atom % 13C | (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid | MS-23026 | DTXSID205

Storage

Room temperature

Specifications

Synonyme

Boc-Ala-OH-1-13C | N-(tert-Butoxycarbonyl)-L-alanine-1-13c,99 atom % 13c | HY-41121S | N-(tert-Butoxycarbonyl)-L-(1-~13~C)alanine | Boc-Ala-OH-1-13C, 99 atom % 13C | (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid | MS-23026 | DTXSID205

Spezifikationen & Reinheit

≥99 atom% 13C

Storage

Room temperature

Reinheit

≥99 atom% 13C

Namen und Kennungen

Pubchem Sid

504768224

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768224

Kanonisches Lächeln

CC(C(=O)O)NC(=O)OC(C)(C)C

IUPAC Name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid

InChIKey

QVHJQCGUWFKTSE-SANWUMGISA-N

INCHI

1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i6+1

Isomere SMILES

C[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C

Molekulargewicht

190.2

Reaxy-Rn

1103973

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1103973&ln=

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 Alanine 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: Alanine and derivatives
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alanine 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 - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

• Spezifische Drehung [α]: [α]20/D −23°, c = 2 in acetic acid
• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Schmelzpunkt (°C): 79-83℃ (lit.)
• Molekulargewicht: 190.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 190.103 Da
• Monoisotopic Mass: 190.103 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 1
• 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