(S)-2-Aminohex-4-ynoic acid

Base Information

• Chemical Name: (S)-2-Aminohex-4-ynoic acid
• CAS No.: 29834-76-2
• Molecular Formula: C6H9NO2
• Molecular Weight: 127.14100
• DSSTox Substance ID: DTXSID00442966
• Nikkaji Number: J88.631I
• Wikidata: Q72437643
• Mol file: 29834-76-2.mol

Synonyms:(S)-2-Aminohex-4-ynoic acid;29834-76-2;(2S)-2-AMINOHEX-4-YNOIC ACID;(S)-2-Amino-4-hexynoic acid;(S)-2-Aminohex-4-ynoicacid;SCHEMBL9978280;DTXSID00442966;(2S)-2-azanylhex-4-ynoic acid;AKOS006339269;DS-6746;peptide staple;EN300-1298108;A876377

Chemical Property of (S)-2-Aminohex-4-ynoic acid

Chemical Property:

• Melting Point: 238-240℃
• Boiling Point: 264.4±35.0 °C(Predicted)
• PKA: 2.06±0.10(Predicted)
• PSA: 63.32000
• Density: 1.160±0.06 g/cm3(Predicted)
• LogP: 0.51200
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 127.063328530
• Heavy Atom Count: 9
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

(S)-2-Aminohex-4-ynoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CCC(C(=O)O)N
• Isomeric SMILES: CC#CC[C@@H](C(=O)O)N

Technology Process of (S)-2-Aminohex-4-ynoic acid

There total 1 articles about (S)-2-Aminohex-4-ynoic acid 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:

benzaldehyde (100-52-7) + (R)-2-tert-butoxycarbonylamino-hex-4-ynoic acid (346707-59-3) → (2S)-2-amino-4-hexynoic acid (29834-76-2) + (R)-2-{[1-Phenyl-meth-(E)-ylidene]-amino}-hex-4-ynoic acid amide

Guidance literature:

(R)-2-tert-butoxycarbonylamino-hex-4-ynoic acid; With manganese(II) sulfate; E_. coli DH₅a; HEPES buffer; pTrpLAP cells; In potassium hydroxide; at 40 ℃; for 24h; pH=9.2; Microbiological reaction;

benzaldehyde; With potassium hydroxide; sodium hydroxide; HEPES buffer; manganese(II) sulfate; In sulfuric acid; for 2h; pH=8 - 9;

DOI:10.1021/jo001734x

Reference yield:

(2S)-2-amino-4-hexynoic acid (29834-76-2) → (S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 3-((S)-2-tert-butoxycarbonylamino-hex-4-ynoyloxy)benzyl ester (346707-62-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 79 percent / aq. NaOH / dioxane / 3 h / 0 - 20 °C

2: 67 percent / N,N'-dicyclohexylcarbodiimide; DMAP / CH₂Cl₂ / 0 - 20 °C

3: 80 percent / N,N'-dicyclohexylcarbodiimide; DMAP; DMAP*HCl / CH₂Cl₂ / 16 h / Heating

With dmap; sodium hydroxide; 4-(dimethylamino)pyridine hydrochloride; dicyclohexyl-carbodiimide; In 1,4-dioxane; dichloromethane;

DOI:10.1021/jo001734x

Reference yield:

(2S)-2-amino-4-hexynoic acid (29834-76-2) → (S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 2-((S)-2-tert-butoxycarbonylamino-hex-4-ynoyloxy)benzyl ester (346707-61-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 79 percent / aq. NaOH / dioxane / 3 h / 0 - 20 °C

2: 79 percent / N,N'-dicyclohexylcarbodiimide; DMAP / CH₂Cl₂ / 0 - 20 °C

3: 99 percent / N,N'-dicyclohexylcarbodiimide; DMAP; DMAP*HCl / CH₂Cl₂ / 16 h / Heating

With dmap; sodium hydroxide; 4-(dimethylamino)pyridine hydrochloride; dicyclohexyl-carbodiimide; In 1,4-dioxane; dichloromethane;

DOI:10.1021/jo001734x

upstream raw materials:

benzaldehyde

(R)-2-tert-butoxycarbonylamino-hex-4-ynoic acid

Downstream raw materials:

(S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 2-hydroxymethylbenzyl ester

(S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 3-hydroxymethylbenzyl ester

(S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 3-((S)-2-tert-butoxycarbonylamino-hex-4-ynoyloxy)benzyl ester

(S)-2-tert-butoxycarbonylamino-hex-4-ynoic acid 2-((S)-2-tert-butoxycarbonylamino-hex-4-ynoyloxy)benzyl ester

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