(S)-3-(4-Boronophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid - ≥98% , CAS No.119771-23-2

CAS: 119771-23-2 Cat. No.: S586558 Molecular Weight: 309.12 EC Number: 813-282-2 PubChem CID: 58746869

GRADE & PURITY ≥98%

Synonyms

(2S)-2-[(t-butoxycarbonyl)amino]-3-[4-(dihydroxyboranyl)phenyl]propionic acid | (s)-3-(4-boronophenyl)-2-(tert-butoxycarbonylamino)propanoic acid | MFCD01860642 | A857832 | AC-31311 | Boc-Phe{4-B(OH)2}-OH | SGRRXMOSJYUMBY-NSHDSACASA-N | (2S)-2-(t-butoxyca

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(2S)-2-[(t-butoxycarbonyl)amino]-3-[4-(dihydroxyboranyl)phenyl]propionic acid | (s)-3-(4-boronophenyl)-2-(tert-butoxycarbonylamino)propanoic acid | MFCD01860642 | A857832 | AC-31311 | Boc-Phe{4-B(OH)2}-OH | SGRRXMOSJYUMBY-NSHDSACASA-N | (2S)-2-(t-butoxyca

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OC(C)(C)C)(O)O
• IUPAC Name: (2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: SGRRXMOSJYUMBY-NSHDSACASA-N
• INCHI: 1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• Isomeric SMILES: B(C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O
• PubChem CID: 58746869
• Molecular Weight: 309.12

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: Phenylpropanoic acids Amphetamines and derivatives Carbamate esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic 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

• Molecular Weight: 309.120 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 309.138 Da
• Monoisotopic Mass: 309.138 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 387.000
• 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

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