(2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid - ≥95% , CAS No.959574-25-5

CAS: 959574-25-5 Cat. No.: S1277972 Molecular Weight: 211.21

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1[C@@H]([C@@H](C(=O)O)O)N
• IUPAC Name: (2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid
• InChIKey: GVANXUOIKFVRKN-IUCAKERBSA-N
• INCHI: 1S/C10H13NO4/c1-15-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9-/m0/s1
• Molecular Weight: 211.21

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aralkylamines Alpha hydroxy acids and derivatives Monosaccharides Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Monoalkylamines Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Benzenoid - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Amino acid - Secondary alcohol - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Primary amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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

Chemical and Physical Properties

• Molecular Weight: 211.210 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 211.084 Da
• Monoisotopic Mass: 211.084 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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