Acetyl-D-homophenylalanine , CAS No.63393-59-9

CAS: 63393-59-9 Cat. No.: A354404 Summenformel: C₁₂H₁₅NO₃ Molekulargewicht: 221.25

Synonyms

Oprea1_802941 | RDM | DTXSID00384357 | Acetyl-D-Homophenylalanine | CCG-42367 | AM83536 | (2R)-2-acetamido-4-phenylbutanoic acid | SR-01000632372-1 | SCHEMBL468907 | (2R)-2-(acetylamino)-4-phenylbutanoic acid | MFCD00190716 | AKOS016008597 | EN300-7390056

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Oprea1_802941 | RDM | DTXSID00384357 | Acetyl-D-Homophenylalanine | CCG-42367 | AM83536 | (2R)-2-acetamido-4-phenylbutanoic acid | SR-01000632372-1 | SCHEMBL468907 | (2R)-2-(acetylamino)-4-phenylbutanoic acid | MFCD00190716 | AKOS016008597 | EN300-7390056

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC(=O)NC(CCC1=CC=CC=C1)C(=O)O

IUPAC Name

(2R)-2-acetamido-4-phenylbutanoic acid

InChIKey

CNQZAOFOKXXEOB-LLVKDONJSA-N

INCHI

1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1

Isomere SMILES

CC(=O)N[C@H](CCC1=CC=CC=C1)C(=O)O

Molekulargewicht

221.25

Reaxy-Rn

2809244

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2809244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 N-acyl-alpha amino acids and derivatives
              • Ebene8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Benzene and substituted derivatives Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 221.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 63393-59-9, the molecular formula is C12H15NO3, and the molecular weight is 221.25 g/mol. InChIKey CNQZAOFOKXXEOB-LLVKDONJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.