N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester - ≥98% , CAS No.1256490-31-9

CAS: 1256490-31-9 Cat. No.: N1317148 PubChem CID: 56648977

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: propan-2-yl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
• InChIKey: NYJKISSOEZMRHH-POXGOYDTSA-N
• INCHI: 1S/C18H21N2O7P/c1-13(2)25-18(21)14(3)19-28(24,26-16-7-5-4-6-8-16)27-17-11-9-15(10-12-17)20(22)23/h4-14H,1-3H3,(H,19,24)/t14-,28-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 56648977

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: Alanine and derivatives Nitrobenzenes Phosphoric diester monoamides Phenoxy compounds Nitroaromatic compounds Organic phosphoramides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phosphoric diester monoamide - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Benzenoid - Organic phosphoric acid amide - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Organic oxide - Organic cation - 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: 408.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 408.109 Da
• Monoisotopic Mass: 408.109 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 567.000
• 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