Hemiasterlin - ≥99% , CAS No.157207-90-4

CAS: 157207-90-4 Cat. No.: H1012042 Molecular Weight: 526.700

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CN(C2=CC=CC=C21)C)NC
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• InChIKey: KQODQNJLJQHFQV-MKWZWQCGSA-N
• INCHI: 1S/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/b19-16+/t23-,24-,25-/m1/s1
• Molecular Weight: 526.700

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: Valine and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles N-alkylindoles Medium-chain fatty acids Amino fatty acids Aralkylamines Heterocyclic fatty acids Methyl-branched fatty acids Unsaturated fatty acids Benzenoids N-methylpyrroles N-acyl amines Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-alkylindole - 3-alkylindole - Indole or derivatives - Indole - Medium-chain fatty acid - Heterocyclic fatty acid - Amino fatty acid - Methyl-branched fatty acid - Branched fatty acid - Aralkylamine - Fatty acyl - Unsaturated fatty acid - N-methylpyrrole - Substituted pyrrole - N-acyl-amine - Fatty acid - Fatty amide - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 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: 526.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 526.352 Da
• Monoisotopic Mass: 526.352 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 891.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1