Nα-Benzoyl-L-argininamide Hydrochloride Monohydrate - ≥98%(T) , CAS No.4299-03-0

CAS: 4299-03-0 Cat. No.: N159224 Molecular Weight: 313.79 PubChem CID: 22871352

GRADE & PURITY ≥98%(T)

Synonyms

N-alpha-Benzoyl-L-argininamide hydrochloride | PD165952 | N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrochloride | D95372 | (s)-n-(1-amino-5-guanidino-1-oxopentan-2-yl)benzamide hcl | AKOS015905249 | B0102 | MFCD00035003 | N-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-alpha-Benzoyl-L-argininamide hydrochloride | PD165952 | N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrochloride | D95372 | (s)-n-(1-amino-5-guanidino-1-oxopentan-2-yl)benzamide hcl | AKOS015905249 | B0102 | MFCD00035003 | N-

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N.Cl
• IUPAC Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrochloride
• InChIKey: PYZACNCNNFUUDO-PPHPATTJSA-N
• INCHI: 1S/C13H19N5O2.ClH/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H/t10-;/m0./s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N.Cl
• PubChem CID: 22871352
• Molecular Weight: 313.79
• Reaxy-Rn: 3921119

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Benzoyl derivatives Fatty amides Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Fatty amide - Fatty acyl - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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]: 6.5° (C=4,H2O)
• Molecular Weight: 313.780 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 313.131 Da
• Monoisotopic Mass: 313.131 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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

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