Boc-D-ala-onp - ≥98% , CAS No.85546-27-6

CAS: 85546-27-6 Cat. No.: B957190 Formula: C₁₄H₁₈N₂O₆ Peso molecolare: 310.3 PubChem CID: 10881449

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• IUPAC Name: (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: SUHFNHHZORGDFI-SECBINFHSA-N
• INCHI: 1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m1/s1
• Isomeri SMILES: C[C@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• PubChem CID: 10881449
• Peso molecolare: 310.3

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Phenol esters Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Carbamate esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 310.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 310.116 Da
• Monoisotopic Mass: 310.116 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 418.000
• 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