N-Boc-N'-xanthyl-L-asparagine - ≥98% , CAS No.65420-40-8

CAS: 65420-40-8 Cat. No.: B479322 Molecular Weight: 412.45 EC Number: 685-350-8

GRADE & PURITY ≥98%

Synonyms

AS-48978 | Nalpha-Boc-Nbeta-xanthenyl-L-asparagine, 96% | Boc-Asn(Xan)-OH | AKOS016008669 | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid | MFCD00066157 | AMY25341 | N-alpha-t-Butyloxycarbonyl-L-N-beta-xantyl-a

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

The product number for this product was previously 04-12-0022..

Specifications

Synonyms

AS-48978 | Nalpha-Boc-Nbeta-xanthenyl-L-asparagine, 96% | Boc-Asn(Xan)-OH | AKOS016008669 | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid | MFCD00066157 | AMY25341 | N-alpha-t-Butyloxycarbonyl-L-N-beta-xantyl-a

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504764572
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764572
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)NC1C2=CC=CC=C2OC3=CC=CC=C13)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
• InChIKey: YMGDQLXBNMRJMR-HNNXBMFYSA-N
• INCHI: 1S/C22H24N2O6/c1-22(2,3)30-21(28)23-15(20(26)27)12-18(25)24-19-13-8-4-6-10-16(13)29-17-11-7-5-9-14(17)19/h4-11,15,19H,12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t15-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)NC1C2=CC=CC=C2OC3=CC=CC=C13)C(=O)O
• Molecular Weight: 412.45
• Reaxy-Rn: 22317743
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22317743&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Asparagine and derivatives Diarylethers N-acyl amines Benzenoids Carbamate esters Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Asparagine or derivatives - Xanthene - Diaryl ether - Alpha-amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

• Melt Point(°C): 176°C
• Molecular Weight: 412.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 412.163 Da
• Monoisotopic Mass: 412.163 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 624.000
• 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