H-Phe-Ser-OH - ≥95% , CAS No.16053-39-7

CAS: 16053-39-7 Cat. No.: H696251 PubChem CID: 193508

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• InChIKey: ROHDXJUFQVRDAV-UWVGGRQHSA-N
• INCHI: 1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
• Alternate CAS: 16053-39-7
• PubChem CID: 193508
• MeSH Entry Terms: Phe-Ser;phenylalanylserine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 Serine and derivatives Alpha amino acid amides Amphetamines and derivatives Aralkylamines Beta hydroxy acids and derivatives Fatty amides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - Alpha-amino acid or derivatives - Amphetamine or derivatives - Beta-hydroxy acid - Aralkylamine - Hydroxy acid - Fatty amide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 252.270 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 252.111 Da
• Monoisotopic Mass: 252.111 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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