3-Amino-3-(3-methoxyphenyl)propanoic acid - ≥95% , CAS No.68208-19-5

CAS: 68208-19-5 Cat. No.: A185994 Molecular Weight: 195.2 EC Number: 993-176-1

GRADE & PURITY ≥95%

Synonyms

Propionic acid, 3-amino-3-(4-methoxyphenyl)- | 3-(3-METHOXYPHENYL)-BETA-ALANINE | MLS000105592 | A50483 | STK396913 | 3-Amino-3-(3-methoxy-phenyl)-propionic acid | AB88522 | BB 0243408 | AKOS016043245 | SCHEMBL1686398 | beta-amino-3-methoxy-benzenepropan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Propionic acid, 3-amino-3-(4-methoxyphenyl)- | 3-(3-METHOXYPHENYL)-BETA-ALANINE | MLS000105592 | A50483 | STK396913 | 3-Amino-3-(3-methoxy-phenyl)-propionic acid | AB88522 | BB 0243408 | AKOS016043245 | SCHEMBL1686398 | beta-amino-3-methoxy-benzenepropan

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193389
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193389
• Canonical Smiles: COC1=CC=CC(=C1)C(CC(=O)O)N
• IUPAC Name: 3-amino-3-(3-methoxyphenyl)propanoic acid
• InChIKey: FGMPGCPZEOXEES-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC=CC(=C1)C(CC(=O)O)N
• WGK Germany: 3
• Molecular Weight: 195.2
• Reaxy-Rn: 2838792
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2838792&ln=

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 Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 195.210 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 195.09 Da
• Monoisotopic Mass: 195.09 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1