(S)-Methyl 3-hydroxy-2-((2-hydroxybenzyl)amino)propanoate - ≥95% , CAS No.1176623-78-1

CAS: 1176623-78-1 Cat. No.: S1301136 Molecular Weight: 225.244 PubChem CID: 39058230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CO)NCC1=CC=CC=C1O
• IUPAC Name: methyl (2S)-3-hydroxy-2-[(2-hydroxyphenyl)methylamino]propanoate
• InChIKey: YLIOBEKJZCLNLQ-VIFPVBQESA-N
• INCHI: 1S/C11H15NO4/c1-16-11(15)9(7-13)12-6-8-4-2-3-5-10(8)14/h2-5,9,12-14H,6-7H2,1H3/t9-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CO)NCC1=CC=CC=C1O
• PubChem CID: 39058230
• Molecular Weight: 225.244

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Serine and derivatives Phenylmethylamines Benzylamines Beta hydroxy acids and derivatives Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Dialkylamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Serine or derivatives - Phenylmethylamine - Benzylamine - 1-hydroxy-4-unsubstituted benzenoid - Beta-hydroxy acid - Aralkylamine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Hydroxy acid - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 225.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 225.1 Da
• Monoisotopic Mass: 225.1 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 222.000
• 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