(R)-3-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid - ≥98%(HPLC) , CAS No.464930-76-5

CAS: 464930-76-5 Cat. No.: R465172 Molecular Weight: 279.33 EC Number: 189-116-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-3-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoicacid | MFCD03427934 | AKOS016843744 | (3R)-3-(3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid | PS-1246

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(R)-3-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoicacid | MFCD03427934 | AKOS016843744 | (3R)-3-(3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid | PS-1246

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C(CC(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (3R)-3-(3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: XICHKLMIOJEDAM-GFCCVEGCSA-N
• INCHI: 1S/C15H21NO4/c1-10-6-5-7-11(8-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
• Isomeric SMILES: CC1=CC(=CC=C1)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• WGK Germany: 3
• Molecular Weight: 279.33
• Reaxy-Rn: 52548329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52548329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Toluenes Carbamate esters 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: 3-phenylpropanoic-acid - Toluene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 279.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 279.147 Da
• Monoisotopic Mass: 279.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 348.000
• 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