(1-Amino-3-methylbutyl)phosphonic acid , CAS No.20459-60-3

CAS: 20459-60-3 Cat. No.: A668122 Molecular Weight: 167.14

Synonyms

(1-amino-3-methylbutyl)phosphonic acid | 1-Amino-3-methylbutylphosphonic acid | NSC 117801 | (1-AMINO-3-METHYLBUTYL)PHOSPHONICACID | Phosphonic acid, P-(1-amino-3-methylbutyl)- | Oprea1_266142 | BDBM50129679 | NSC117801 | AKOS003614611 | NSC-117801 | (1-A

Storage

Room temperature

Specifications

Synonyms

(1-amino-3-methylbutyl)phosphonic acid | 1-Amino-3-methylbutylphosphonic acid | NSC 117801 | (1-AMINO-3-METHYLBUTYL)PHOSPHONICACID | Phosphonic acid, P-(1-amino-3-methylbutyl)- | Oprea1_266142 | BDBM50129679 | NSC117801 | AKOS003614611 | NSC-117801 | (1-A

Storage

Room temperature

Product Properties

• ALogP: -3

Names and Identifiers

• Canonical Smiles: CC(C)CC(N)P(=O)(O)O
• IUPAC Name: (1-amino-3-methylbutyl)phosphonic acid
• InChIKey: HGCAUCAWEADMPM-UHFFFAOYSA-N
• INCHI: 1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)
• Isomeric SMILES: CC(C)CC(N)P(=O)(O)O
• Molecular Weight: 167.14
• Reaxy-Rn: 2077409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2077409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Organic phosphonic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Organic phosphonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphonic acids
• Alternative Parents: Organopnictogen compounds Organophosphorus compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Primary aliphatic amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
• 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(Human)

LAP3 Tchem Cytosol aminopeptidase (2 Activities)

Discover Target: LAP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ANPEP Tchem Aminopeptidase N (863 Activities)

Discover Target: ANPEP

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 167.140 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 167.071 Da
• Monoisotopic Mass: 167.071 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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