Boc-L-Trp-ONp - ≥97% , CAS No.15160-31-3

CAS: 15160-31-3 Cat. No.: B357345 Formula: C₂₂H₂₃N₃O₆ Molecular Weight: 425.43 PubChem CID: 12932252

GRADE & PURITY ≥97%

Synonyms

4-nitrophenyl N-[(tert-butoxy)carbonyl]-L-tryptophanate | (S)-4-nitrophenyl 2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoate | 4-Nitrophenyl N-(tert-butoxycarbonyl)-L-tryptophanate | L-Tryptophan,N-[(1,1-dimethylethoxy)carbonyl]-,4-nitrophenyl est

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-nitrophenyl N-[(tert-butoxy)carbonyl]-L-tryptophanate | (S)-4-nitrophenyl 2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoate | 4-Nitrophenyl N-(tert-butoxycarbonyl)-L-tryptophanate | L-Tryptophan,N-[(1,1-dimethylethoxy)carbonyl]-,4-nitrophenyl est

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504767280

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767280

Canonical Smiles

CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]

IUPAC Name

(4-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

InChIKey

LQGKMKBNHAFRBV-IBGZPJMESA-N

INCHI

1S/C22H23N3O6/c1-22(2,3)31-21(27)24-19(12-14-13-23-18-7-5-4-6-17(14)18)20(26)30-16-10-8-15(9-11-16)25(28)29/h4-11,13,19,23H,12H2,1-3H3,(H,24,27)/t19-/m0/s1

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]

PubChem CID

12932252

Molecular Weight

425.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Indolyl carboxylic acids and derivatives 3-alkylindoles Phenol esters Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Substituted pyrroles Heteroaromatic compounds Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - Phenol ester - 3-alkylindole - Indole - Indole or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carbamic acid ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Monocarboxylic acid or derivatives - Organic oxoazanium - Organoheterocyclic compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 425.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 425.159 Da
• Monoisotopic Mass: 425.159 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 651.000
• 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