N-(4-Amino-2-phenylbenzoyl)methionine methyl ester - ≥90% , CAS No.180977-03-1

CAS: 180977-03-1 Cat. No.: N979112 Molecular Weight: 358.45 PubChem CID: 18666758

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)N)C2=CC=CC=C2
• IUPAC Name: methyl (2S)-2-[(4-amino-2-phenylbenzoyl)amino]-4-methylsulfanylbutanoate
• InChIKey: MCSVVHVRYQWPDV-KRWDZBQOSA-N
• INCHI: 1S/C19H22N2O3S/c1-24-19(23)17(10-11-25-2)21-18(22)15-9-8-14(20)12-16(15)13-6-4-3-5-7-13/h3-9,12,17H,10-11,20H2,1-2H3,(H,21,22)/t17-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)N)C2=CC=CC=C2
• PubChem CID: 18666758
• Molecular Weight: 358.45

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 Methionine 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: Methionine and derivatives
• Alternative Parents: Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives Biphenyls and derivatives Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Fatty acid esters Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Biphenyl - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Sulfenyl compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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: 358.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 358.135 Da
• Monoisotopic Mass: 358.135 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 440.000
• 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