N-Heptanoylglycine

Base Information

• Chemical Name: N-Heptanoylglycine
• CAS No.: 23783-23-5
• Molecular Formula: C₉H₁₇NO₃
• Molecular Weight: 187.239
• Hs Code.: 2924199090
• DSSTox Substance ID: DTXSID80448764
• Wikidata: Q27144668
• Metabolomics Workbench ID: 42162
• Mol file: 23783-23-5.mol

Synonyms:N-Heptanoylglycine;2-(heptanoylamino)acetic Acid;23783-23-5;HEPTANOYL GLYCINE;N-(1-Oxoheptyl)glycine;(Heptanoylamino)acetic Acid;N-(carboxymethyl)heptanamide;2-heptanamidoacetic acid;heptanoylglycine;SCHEMBL342976;CHEBI:74433;DTXSID80448764;RNFCYFVPNIXAHP-UHFFFAOYSA-N;AKOS009363715;HY-W141927;CS-0201718;FT-0669127;N-Heptanoylglycine, analytical reference material;Q27144668

Chemical Property of N-Heptanoylglycine

Chemical Property:

• Melting Point: 98 °C
• Boiling Point: 394.848 °C at 760 mmHg
• PKA: 3.62±0.10(Predicted)
• Flash Point: 192.597 °C
• PSA: 69.89000
• Density: 1.054 g/cm³
• LogP: 1.99790
• Storage Temp.: Room Temperature
• Solubility.: Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 187.12084340
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

98.5% ^*data from raw suppliers

N-Heptanoylglycine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)NCC(=O)O
• Uses: An acylglycine present in urniary excretion, Heptanoyl glycine can be analyzed and be used as diagnostic tool for metabolic disorders, complementary to organic acids and acylcarnitine profiles. An acylglycine present in urniary excretion that can be analyzed and be used as diagnostic tool for metabolic disorders, complementary to organic acids and acylcarnitine profiles.

Technology Process of N-Heptanoylglycine

There total 4 articles about N-Heptanoylglycine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

C11H21NO3 (574010-47-2) → [(1-oxoheptyl)amino] acetic acid (23783-23-5)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 0 ℃;

DOI:10.1055/s-0029-1217745

Reference yield: 72.0%

Heptanoic acid chloride (2528-61-2) + glycine (56-40-6,18875-39-3,25718-94-9) → [(1-oxoheptyl)amino] acetic acid (23783-23-5)

Guidance literature:

sodium hydroxide; In water;

Reference yield:

oenanthic acid (111-14-8) + glycine (56-40-6,18875-39-3,25718-94-9) → [(1-oxoheptyl)amino] acetic acid (23783-23-5)

Guidance literature:

With adenosine monophosphate ligase SfaB from Streptomyces thioluteus; ATP; magnesium chloride; Cleland's reagent; In aq. buffer; at 30 ℃; for 6h; pH=8; Enzymatic reaction;

DOI:10.1002/anie.202010042

upstream raw materials:

Heptanoic acid chloride

glycine

C₁₁H₂₁NO₃

oenanthic acid

Downstream raw materials:

[1S-[1α,2α(Z),3α,4α]]-7-[3-[[[[(1-oxoheptyl)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1] hept-2-yl]-5-heptenoic acid

methyl 2-hexyl-5-phenyloxazole-4-carboxylate

(Z)-methyl 2-heptanamido-3-phenylacrylate