N-(2,4-Dinitrophenyl)-L-valine - ≥98% , CAS No.1694-97-9

CAS: 1694-97-9 Cat. No.: N159703 Molecular Weight: 283.24 EC Number: 216-909-2

GRADE & PURITY ≥98%

Synonyms

2-(2,4-Dinitroanilino)-3-methylbutanoic acid # | (S)-2-(2,4-dinitrophenylamino)-3-methylbutanoic acid | N-2,4-Dnp-L-valine | T70406 | N-(2,4-Dinitrophenyl)-valin | N-(2,4-Dinitrophenyl)-L-valine | (2S)-2-[(2,4-dinitrophenyl)amino]-3-methylbutanoic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(2, 4-Dinitroanilino)-3-methylbutanoic acid # | (S)-2-(2, 4-dinitrophenylamino)-3-methylbutanoic acid | N-2, 4-Dnp-L-valine | T70406 | N-(2, 4-Dinitrophenyl)-valin | N-(2, 4-Dinitrophenyl)-L-valine | (2S)-2-[(2, 4-dinitrophenyl)amino]-3-methylbutanoic acid |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (2S)-2-(2,4-dinitroanilino)-3-methylbutanoic acid
• InChIKey: AYLCDVYHZOZQKM-JTQLQIEISA-N
• INCHI: 1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 283.24
• Reaxy-Rn: 2820216
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2820216&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 Alpha amino acids and derivatives
            • Level7 Valine 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: Valine and derivatives
• Alternative Parents: Dinitroanilines L-alpha-amino acids Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Dinitroaniline - Alpha-amino acid - L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Amino acid - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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

• Specific Rotation[α]: -26° (C=1,AcOH)
• Melt Point(°C): 131 °C
• Molecular Weight: 283.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 283.08 Da
• Monoisotopic Mass: 283.08 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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: 1