Bortezomib intermediates II - ≥97% , CAS No.205393-21-1

CAS: 205393-21-1 Cat. No.: B191963 Formule: C₂₄H₃₈BClN₂O₃ Poids moléculaire: 448.83 Numéro CE: 813-658-6 PubChem CID: 86346386

GRADE & PURITY ≥97%

Synonyms

205393-21-1|Bortezomib intermediates II|(alphaS)-alpha-Amino-N-[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]benzenepropanamide hydrochloride|(S)-2-amino-N-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

205393-21-1 | Bortezomib intermediates II | (alphaS)-alpha-Amino-N-[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]benzenepropanamide hydrochloride | (S)-2-amino-N-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N.Cl

IUPAC Name

(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride

InChIKey

BYRWVECJDRGBAH-UMPWXGAWSA-N

INCHI

1S/C24H37BN2O3.ClH/c1-15(2)11-21(27-22(28)18(26)12-16-9-7-6-8-10-16)25-29-20-14-17-13-19(23(17,3)4)24(20,5)30-25;/h6-10,15,17-21H,11-14,26H2,1-5H3,(H,27,28);1H/t17-,18-,19-,20+,21-,24-;/m0./s1

Isomères SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N.Cl

PubChem CID

86346386

Poids moléculaire

448.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: Alpha amino acid amides Amphetamines and derivatives Aromatic monoterpenoids Bicyclic monoterpenoids Aralkylamines Fatty amides Dioxaborolanes Boronic acid esters Secondary carboxylic acid amides Organic metalloid salts Oxacyclic compounds Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Monoalkylboranes Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Aromatic monoterpenoid - Pinane monoterpenoid - Monoterpenoid - Nopinane monoterpenoid - Aralkylamine - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - 1,3,2-dioxaborolane - Boronic acid ester - Secondary carboxylic acid amide - Carboxamide group - Boronic acid derivative - Organic metalloid salt - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic metalloid moeity - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Alkylborane - Monoalkylborane - Organic oxygen compound - Amine - Aromatic heteropolycyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 448.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 448.266 Da
• Monoisotopic Mass: 448.266 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 2

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