Boc-Ala-Phe-OH - ≥96% , CAS No.2448-58-0

CAS: 2448-58-0 Cat. No.: B1012127 PubChem CID: 7019502

グレード＆純度 ≥96%

Storage

Room temperature

仕様

仕様と純度

≥96%

保管条件

Room temperature

純度

≥96%

名前と識別子

カノニカル・スマイル

CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)OC(C)(C)C

IUPAC Name

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid

InChIKey

VAMUDINSUBSTNS-AAEUAGOBSA-N

INCHI

1S/C17H24N2O5/c1-11(18-16(23)24-17(2,3)4)14(20)19-13(15(21)22)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,23)(H,19,20)(H,21,22)/t11-,13-/m0/s1

異性体SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OC(C)(C)C

代替CAS番号

2448-58-0

PubChem CID

7019502

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Alanine and derivatives Amphetamines and derivatives Carbamate esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - 3-phenylpropanoic-acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

化学的性質と物理的性質

• 分子量: 336.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 336.169 Da
• Monoisotopic Mass: 336.169 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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