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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Organic Intermediates
N-[(tert-Butoxy)carbonyl]-L-tryptophan structure
N-[(tert-Butoxy)carbonyl]-L-tryptophan structure

N-[(tert-Butoxy)carbonyl]-L-tryptophan

Iupac Name:(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.: 13139-14-5
Molecular Weight:304.34
Modify Date.: 2022-11-22 20:01
Introduction:

Used in biochemical reagents and peptide synthesis.

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1. Names and Identifiers
1.1 Name
N-[(tert-Butoxy)carbonyl]-L-tryptophan
1.2 Synonyms

(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (S)-2-((tert-Butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoic acid Boc-D-Trp-OH Boc-L-Trp Boc-L-tryptophan Boc-Trp-OH EINECS 236-072-7 L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]- MFCD00065595 n(à)-tert-butoxycarbonyl-l-tryptophan N-(tert-Butoxycarbonyl)-L-tryptophan n-[(1,1-dimethylethoxy)carbonyl]-l-tryptopha N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-tryptophan Na-(tert-Butoxycarbonyl)-L-tryptophan Nalpha-Boc-L-Tryptophane N-ALPHA-T-BUTYLOXYCARBONYL-L-TRYPTOPHANE N-alpha-Tert-butoxycarbonyl-L-tryptophane N-Boc-L-tryptophan N-tert-Butoxycarbonyl-L-tryptophan Nα-(tert-Butoxycarbonyl)-L-tryptophan Nα-Boc-L-tryptophan tert-butyloxycarbonyltryptophan

1.3 CAS No.
13139-14-5
1.4 CID
83169
1.5 EINECS(EC#)
236-072-7
1.6 Molecular Formula
C16H20N2O4 (isomer)
1.7 Inchi
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
1.8 InChkey
NFVNYBJCJGKVQK-ZDUSSCGKSA-N
1.9 Canonical Smiles
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
1.10 Isomers Smiles
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
2. Properties
2.1 Density
1.1328 (rough estimate)
2.1 Melting point
136 °C (dec.)(lit.)
2.1 Boiling point
445.17°C (rough estimate)
2.1 Refractive index
-17.5 ° (C=2, DMF)
2.1 Flash Point
277.8 °C
2.1 Precise Quality
304.14200
2.1 PSA
91.42000
2.1 logP
3.07920
2.1 Appearance
White to off-white Powder
2.2 Storage
Keep Cold.
2.3 Chemical Properties
WHITE TO OFF-WHITE GRANULAR POWDER N-[(tert-Butoxy)carbonyl]-L-tryptophan Preparation Products And Raw materials Raw materials
2.4 Color/Form
White to off-white
2.5 pKa
4.00±0.10(Predicted)
2.6 Water Solubility
Appearance:White to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
2.7 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
2.8 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
3.1 Methods of Manufacturing
Take L-tryptophan and tert-butoxycarbonyl azide as raw materials for acylation reaction, then extract the product with ether, wash with 5% sodium chloride, and recrystallize with petroleum ether.
4. Safety and Handling
4.1 Hazard Codes
Xn
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
22-24/25-36-26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
OTH
4.1 WGK Germany
3
4.1 Safety

Hazard Codes:?HarmfulXn
Risk Statements: 20/21/22-36/37/38?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3

4.2 Toxicity

1. ???

LD50/LC50: RTECS: Not available.

??? Nalpha-BOC-L-Tryptophane - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 BRN
39677
7.1 Chemical Properties
WHITE TO OFF-WHITE GRANULAR POWDER
7.2 Storage Conditions
Take L-tryptophan and tert-butoxycarbonyl azide as raw materials for acylation reaction, then extract the product with ether, wash with 5% sodium chloride, and recrystallize with petroleum ether.
7.3 Mesh Entry Terms
Boc-tryptophan
7.4 Manufacturing Info
L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]-: INACTIVE
8. Computational chemical data
  • Molecular Weight: 304.34g/mol
  • Molecular Formula: C16H20N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 304.14230712
  • Monoisotopic Mass: 304.14230712
  • Complexity: 419
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 91.4
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADGzBngQ+yPLJlgCoAzT3XACCgCAxAiAI2aG4ZJkKIPLAkbGMYAhklgDYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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