Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid

Base Information

• Chemical Name: Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid
• CAS No.: 500770-84-3
• Molecular Formula: C14H18N2O6
• Molecular Weight: 310.3
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID70426551
• Wikidata: Q82239437
• Mol file: 500770-84-3.mol

Synonyms:500770-84-3;BOC-(S)-3-AMINO-3-(3-NITRO-PHENYL)-PROPANOIC ACID;(S)-3-((TERT-BUTOXYCARBONYL)AMINO)-3-(3-NITROPHENYL)PROPANOIC ACID;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid;Boc-(S)-3-amino-3-(3-nitrophenyl)propionic acid;(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-nitrophenyl)propanoic acid;Boc-L-beta-Phe(3-NO2)-OH;SCHEMBL16199337;DTXSID70426551;(S)-Boc-3-nitro-beta-phenylalanine;MFCD01631074;AKOS025401769;AC-25407;AS-38939;CS-0186175;EN300-342583;Boc-S-3-Amino-3-(3-nitrophenyl)propionic acid;boc-(s)-3-amino-3-(3-nitrophenyl)propanoic acid;(S)-3-(tert-butoxycarbonylamino)-3-(3-nitrophenyl)propanoic acid;(3S)-3-[(tert-Butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid;N-beta-t-Butoxycarbonyl-D-beta-homo-beta-(3-nitrophenyl)glycine;(S)-3-[(t-Butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid

Chemical Property of Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid

Chemical Property:

• Vapor Pressure: 3.54E-10mmHg at 25°C
• Refractive Index: 1.552
• Boiling Point: 483.9°C at 760 mmHg
• PKA: 4.17±0.10(Predicted)
• Flash Point: 246.5°C
• PSA: 124.94000
• Density: 1.288g/cm³
• LogP: 3.36290
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 310.11648630
• Heavy Atom Count: 22
• Complexity: 426

Purity/Quality:

98%min ^*data from raw suppliers

(S)-3-((tert-Butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=CC=C1)[N+](=O)[O-]
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC(=CC=C1)[N+](=O)[O-]

Technology Process of Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic acid

There total 3 articles about Boc-(S)-3-amino-3-(3-nitro-phenyl)-propanoic 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: 80.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-(Amino)-3-(3-nitrophenyl)propionic acid hydrochloride → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; water; for 1.5h;

Reference yield:

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile (58632-95-4) + 3-amino-3-(3-nitro-phenyl)-propionic acid (5678-47-7) → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

With triethylamine; In 1,4-dioxane; water; at 20 ℃; for 3h;

Reference yield:

3-nitro-benzaldehyde (99-61-6) → C14H18N2O6 (284492-22-4,500770-84-3,501015-24-3)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium acetate / isopropyl alcohol / 5 h / Reflux

2: N-ethyl-N,N-diisopropylamine / water; 1,4-dioxane / 1.5 h

With ammonium acetate; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; water; isopropyl alcohol;

upstream raw materials:

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

3-amino-3-(3-nitro-phenyl)-propionic acid

3-nitro-benzaldehyde

di-tert-butyl dicarbonate

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