벤질 D-발린산염 - ≥95% , CAS No.46460-17-7

CAS: 46460-17-7 Cat. No.: B690602 분자식: C₁₂H₁₇NO₂ 분자량: 207.27 PubChem CID: 7350007

등급 & 순도 ≥95%

Synonyms

D-Valine benzyl ester | (R)-benzyl 2-amino-3-methylbutanoate | Benzyl D-valinate | D-Valine, phenylmethyl ester | D-Val-Obzl

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

사양

동의어

D-Valine benzyl ester | (R)-benzyl 2-amino-3-methylbutanoate | Benzyl D-valinate | D-Valine, phenylmethyl ester | D-Val-Obzl

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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순수함

≥95%

제품 특성

ALogP

2.1

이름과 식별자

Pubchem Sid

528764048

정식 스마일

CC(C)C(C(=O)OCC1=CC=CC=C1)N

IUPAC Name

benzyl (2R)-2-amino-3-methylbutanoate

InChIKey

YIRBOOICRQFSOK-LLVKDONJSA-N

INCHI

1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1

이성체 SMILES

CC(C)[C@H](C(=O)OCC1=CC=CC=C1)N

PubChem CID

7350007

분자량

207.27

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Valine and derivatives Benzyloxycarbonyls Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Benzyloxycarbonyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

관련 대상(비인간)

Mus musculus (284745 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 207.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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