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

CAS: 201740-78-5 Cat. No.: B473865 Formula: CH₃CH(NH-Boc)¹³CO₂H Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥99 atom% 13C

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥99 atom% 13C

Nomi e identificatori

Pubchem Sid

504768224

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alanine 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 - 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Rotazione specifica [α]: [α]20/D −23°, c = 2 in acetic acid
• Punto di infiammabilità (°F): Not applicable
• Punto di infiammabilità (°C): Not applicable
• Punto di fusione (°C): 79-83℃ (lit.)
• Peso molecolare: 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