Benarthin , CAS No.143651-45-0

CAS: 143651-45-0 Cat. No.: B1325483 Molecular Weight: 411.4 PubChem CID: 197330

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O
• IUPAC Name: (2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoic acid
• InChIKey: RYFDAFYFFUVLNW-QRTLGDNMSA-N
• INCHI: 1S/C17H25N5O7/c1-8(23)12(16(28)29)22-15(27)10(5-3-7-20-17(18)19)21-14(26)9-4-2-6-11(24)13(9)25/h2,4,6,8,10,12,23-25H,3,5,7H2,1H3,(H,21,26)(H,22,27)(H,28,29)(H4,18,19,20)/t8-,10+,12+/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O
• PubChem CID: 197330
• Molecular Weight: 411.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Hippuric acids and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Salicylamides Benzoyl derivatives Catechols Beta hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids N-acyl amines Vinylogous acids Guanidines Secondary alcohols Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Salicylamide - Salicylic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Catechol - Beta-hydroxy acid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Fatty amide - Fatty acyl - Monocyclic benzene moiety - N-acyl-amine - Hydroxy acid - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Guanidine - Carboxylic acid - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: peptide

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: 411.400 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 411.175 Da
• Monoisotopic Mass: 411.175 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 611.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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