3-Methoxy-L-tyrosine monohydrate - powder , CAS No.200630-46-2

CAS: 200630-46-2 Cat. No.: M476428 PubChem CID: 46782236

GRADE & PURITY powder

Synonyms

3-Methoxy Tyrosine Monohydrate | 3-Methoxy-L-tyrosine monohydrate | 3-OMD | MFCD00150495 | 3-Methoxy-L-tyrosine monohydrate (H-L-Tyr(3-OMe)-OH.H2O) | 3-O-Methyldopa Monohydrate | UNII-3BBS8L56CX | 3-O-methyl-L-DOPA (hydrate) | PD038133 | Q27256997 | 3BBS8

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-Methoxy Tyrosine Monohydrate | 3-Methoxy-L-tyrosine monohydrate | 3-OMD | MFCD00150495 | 3-Methoxy-L-tyrosine monohydrate (H-L-Tyr(3-OMe)-OH.H2O) | 3-O-Methyldopa Monohydrate | UNII-3BBS8L56CX | 3-O-methyl-L-DOPA (hydrate) | PD038133 | Q27256997 | 3BBS8

Specifications & Purity

powder

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CC(C(=O)O)N)O.O
• IUPAC Name: (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;hydrate
• InChIKey: IDRRCKUGGXLORG-FJXQXJEOSA-N
• INCHI: 1S/C10H13NO4.H2O/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14;/h2-3,5,7,12H,4,11H2,1H3,(H,13,14);1H2/t7-;/m0./s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O.O
• PubChem CID: 46782236

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Methoxyphenols Phenoxy compounds Anisoles Methoxybenzenes Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Amino acids Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Methoxyphenol - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Benzenoid - Monocyclic benzene moiety - Amino acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organonitrogen compound - Primary aliphatic amine - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 229.230 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 229.095 Da
• Monoisotopic Mass: 229.095 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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: 2

XLogP3