Met-phe - ≥97% , CAS No.14492-14-9

CAS: 14492-14-9 Cat. No.: M1036347 분자식: C₁₄H₂₀N₂O₃S 분자량: 296.39 PubChem CID: 6992350

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
• InChIKey: HGCNKOLVKRAVHD-RYUDHWBXSA-N
• INCHI: 1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
• 이성체 SMILES: CSCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N
• PubChem CID: 6992350
• 분자량: 296.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylalanine and derivatives Methionine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives N-acyl amines Secondary carboxylic acid amides Amino acids Carboxylic acid salts Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organic zwitterions Organopnictogen compounds Organic salts Hydrocarbon derivatives Organic oxides Monoalkylamines Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Amino acid - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Primary amine - Organic salt - Amine - Organic oxide - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• 설명: 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: dipeptide

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

화학 및 물리적 특성

• 분자량: 296.390 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 296.119 Da
• Monoisotopic Mass: 296.119 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 320.000
• 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