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Des-N-(methoxycarbonyl)-L-tert-leucine Bis-Boc Atazanavir - ≥98%, high purity , CAS No.198904-86-8
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Phenylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyridines
Alternative Parents
Phenylbutylamines Amphetamines and derivatives Heteroaromatic compounds Carbamate esters Secondary alcohols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-phenylpyridine - Phenylbutylamine - Amphetamine or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Secondary alcohol - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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.
Names and Identifiers
IUPAC Name
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
INCHI
InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
InChIKey
KYSDBVSJLBOZDZ-NSOVKSMOSA-N
Smiles
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)OC(C)(C)C)O
Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)OC(C)(C)C)O
PubChem CID
12084688
Molecular Weight
562.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
562.700 g/mol
XLogP3
5.400
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
14
Exact Mass
562.316 Da
Monoisotopic Mass
562.316 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
41
Formal Charge
0
Complexity
797.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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
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