DL-아스파르트산 알파-메틸 에스테르 - ≥95% , CAS No.65414-77-9

CAS: 65414-77-9 Cat. No.: D351608 분자식: C₅H₉NO₄ 분자량: 147.1 EC 번호: 108-407-6

GRADE & PURITY ≥95%

Synonyms

L-Alanine-7-amido-4-methylcoumarintrifluoroacetatesalt | MFCD00237858 | AKOS006349257 | D-Aspartic acid 1-methyl ester | D-Aspartic acid alpha-methyl ester | DL-Aspartic acid alpha-methyl ester | DTXSID00298001 | A851367 | SY076701 | h-DL-asp-ome, Aldrich

Storage

2-8°C, 아르곤 충전 상태로 보관

Shipped In

젖은 얼음

Specifications

동의어

L-Alanine-7-amido-4-methylcoumarintrifluoroacetatesalt | MFCD00237858 | AKOS006349257 | D-Aspartic acid 1-methyl ester | D-Aspartic acid alpha-methyl ester | DL-Aspartic acid alpha-methyl ester | DTXSID00298001 | A851367 | SY076701 | h-DL-asp-ome, Aldrich

사양 및 순도

≥95%

보관 조건

2-8°C, 아르곤 충전 상태로 보관

배송

젖은 얼음

순수함

≥95%

이름과 식별자

Pubchem Sid

488189201

정식 스마일

COC(=O)C(CC(=O)O)N

IUPAC Name

3-amino-4-methoxy-4-oxobutanoic acid

InChIKey

SWWBMHIMADRNIK-UHFFFAOYSA-N

INCHI

1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)

이성체 SMILES

COC(=O)C(CC(=O)O)N

분자량

147.1

Reaxy-Rn

4129943

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4129943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Aspartic acid and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Dicarboxylic acids and derivatives Methyl esters Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Carboxylic acid ester - Amino acid - Carboxylic acid - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

화학 및 물리적 특성

• 분자량: 147.130 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 147.053 Da
• Monoisotopic Mass: 147.053 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 145.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1