Angiotensin (1-9) , CAS No.34273-12-6

CAS: 34273-12-6 Cat. No.: A974533 Molecular Weight: 1183.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• InChIKey: LJXGOQOPNPFXFT-JWRYNVNRSA-N
• INCHI: 1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
• Molecular Weight: 1183.300

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Histidine and derivatives Aspartic acid and derivatives Isoleucine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Imidazolyl carboxylic acids and derivatives N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Guanidines Secondary carboxylic acid amides Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Aspartic acid or derivatives - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Valine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrolidine - Imidazole - Azole - Amino acid - Amino acid or derivatives - Secondary carboxylic acid amide - Guanidine - Carboxamide group - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Primary amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Primary aliphatic amine - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 1183.300 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 33
• Exact Mass: 1182.59 Da
• Monoisotopic Mass: 1182.59 Da
• Topological Polar Surface Area: 467.000 Ų
• Heavy Atom Count: 85
• Formal Charge: 0
• Complexity: 2300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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