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(2S，3S)-3-((tert-Butoxycarbonyl)amino)-2-hydroxy-4-phenylbutanoic acid - ≥95%, high purity , CAS No.116661-86-0
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenethylamines
Intermediate Tree Nodes
Not available
Direct Parent
Amphetamines and derivatives
Alternative Parents
Monosaccharides Alpha hydroxy acids and derivatives Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Amphetamine or derivatives - Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Carbamic acid ester - Carbonic acid derivative - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
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
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
INCHI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(12(17)13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1
InChIKey
BHTRKISIDQZUQX-RYUDHWBXSA-N
Smiles
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(C(=O)O)O
Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)O)O
Reaxy-Rn
13415986
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13415986&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
295.330 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
295.142 Da
Monoisotopic Mass
295.142 Da
Topological Polar Surface Area
95.900 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
358.000
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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