(R)-Boc-3-(2-naphthyl)-β-Ala-OH - ≥98%(HPLC) , CAS No.500789-01-5

CAS: 500789-01-5 Cat. No.: I170625 Molecular Weight: 315.36

GRADE & PURITY ≥98%(HPLC)

Synonyms

500789-01-5|(R)-3-((tert-Butoxycarbonyl)amino)-3-(naphthalen-2-yl)propanoic acid|Boc-(R)-3-Amino-3-(2-naphthyl)-propionic acid|(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid|(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthal

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

500789-01-5 | (R)-3-((tert-Butoxycarbonyl)amino)-3-(naphthalen-2-yl)propanoic acid | Boc-(R)-3-Amino-3-(2-naphthyl)-propionic acid | (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid | (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthal

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC2=CC=CC=C2C=C1
• IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid
• InChIKey: NCQJBPXXRXOIJD-OAHLLOKOSA-N
• INCHI: 1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC2=CC=CC=C2C=C1
• WGK Germany: 3
• Molecular Weight: 315.36
• Reaxy-Rn: 14462590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14462590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 315.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 315.147 Da
• Monoisotopic Mass: 315.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 429.000
• 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