BOC-D-Phe-OSU - ≥97% , CAS No.3674-18-8

CAS: 3674-18-8 Cat. No.: B134946 Molecular Weight: 362.38 Beilstein Registry Number: 1555676 EC Number: 805-295-7

GRADE & PURITY ≥97%

Synonyms

SCHEMBL7060490 | (R)-2,5-dioxopyrrolidin-1-yl 2-(tert-butoxycarbonylamino)-3-phenylpropanoate | 5-(4-Amino-4-carboxybutanamido)-2-nitrobenzoicacid | AS-73628 | (R)-2,5-Ddioxopyrrolidin-1-yl2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate | DTXSID60457430

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL7060490 | (R)-2, 5-dioxopyrrolidin-1-yl 2-(tert-butoxycarbonylamino)-3-phenylpropanoate | 5-(4-Amino-4-carboxybutanamido)-2-nitrobenzoicacid | AS-73628 | (R)-2, 5-Ddioxopyrrolidin-1-yl2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate | DTXSID60457430

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• InChIKey: NHUCANAMPJGMQL-CYBMUJFWSA-N
• INCHI: 1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-8,13H,9-11H2,1-3H3,(H,19,24)/t13-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
• Molecular Weight: 362.38
• Beilstein: 1555676
• Reaxy-Rn: 1555675
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1555675&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Amphetamines and derivatives Pyrrolidine-2-ones Dicarboximides Carbamate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - Amphetamine or derivatives - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Carbamic acid ester - Lactam - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: Moisture Sensitive
• Molecular Weight: 362.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 362.148 Da
• Monoisotopic Mass: 362.148 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 547.000
• 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