Angiotensin acetate , CAS No.20071-00-5

CAS: 20071-00-5 Cat. No.: A963473 Molecular Weight: 1091.2 PubChem CID: 53229929

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N.CC(=O)O
• IUPAC Name: acetic acid;(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• InChIKey: OJRHTSBKRRHZHU-IAQGTVMASA-N
• INCHI: 1S/C49H70N14O11.C2H4O2/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28;1-2(3)4/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55);1H3,(H,3,4)/t32-,33-,34-,35-,36-,37-,39-,40-;/m0./s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)N.CC(=O)O
• PubChem CID: 53229929
• Molecular Weight: 1091.2

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 Asparagine and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Phenylpropanoic acids Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Imidazolyl carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Guanidines Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboximidamides Carboxylic acids Organic oxides Carbonyl compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Asparagine 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 - 3-phenylpropanoic-acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Imidazolyl carboxylic acid derivative - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Secondary carboxylic acid amide - Primary carboxylic acid amide - Amino acid - Carboxamide group - Guanidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Amine - Primary amine - Primary aliphatic amine - Organonitrogen 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: 1091.200 g/mol
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 28
• Exact Mass: 1090.56 Da
• Monoisotopic Mass: 1090.56 Da
• Topological Polar Surface Area: 452.000 Ų
• Heavy Atom Count: 78
• Formal Charge: 0
• Complexity: 1990.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

XLogP3