Z-Arg(Mtr)-OH·CHA - ≥98% , CAS No.80745-09-1

CAS: 80745-09-1 Cat. No.: Z116907 Molecular Weight: 619.77 Beilstein Registry Number: 5713370 EC Number: 617-158-7 PubChem CID: 13385652

GRADE & PURITY ≥98%

Synonyms

AMY22603 | MFCD00057997 | Z-Arg(Mtr)-OH.CHA | N-alpha-BenZyloxycarbonyl-N'-(4-methoxy-2,3,6-trimethylphenyl-sulfonyl)-L-arginine cyclohexylamine (CbZ-L-Arg(Mtr)-OH.CHA) | (E)-N~5~-{Amino[(4-methoxy-2,3,6-trimethylbenzene-1-sulfonyl)amino]methylidene}-N~2~

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AMY22603 | MFCD00057997 | Z-Arg(Mtr)-OH.CHA | N-alpha-BenZyloxycarbonyl-N'-(4-methoxy-2, 3, 6-trimethylphenyl-sulfonyl)-L-arginine cyclohexylamine (CbZ-L-Arg(Mtr)-OH.CHA) | (E)-N~5~-{Amino[(4-methoxy-2, 3, 6-trimethylbenzene-1-sulfonyl)amino]methylidene}-N~2~

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198423
• Canonical Smiles: CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC2=CC=CC=C2)N)C)C)OC.C1CCC(CC1)N
• IUPAC Name: (2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
• InChIKey: MDRGEGBEEQDQPG-FYZYNONXSA-N
• INCHI: 1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1
• Isomeric SMILES: CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)N)C)C)OC.C1CCC(CC1)N
• WGK Germany: 3
• PubChem CID: 13385652
• Molecular Weight: 619.77
• Beilstein: 5713370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzyloxycarbonyls Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Cyclohexylamines Carbamate esters Organosulfonic acids and derivatives Aminosulfonyl compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Not available
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzyloxycarbonyl - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Cyclohexylamine - Aminosulfonyl compound - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Guanidine - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Ether - Carboximidamide - Monocarboxylic acid or derivatives - Organic oxide - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 619.800 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 619.304 Da
• Monoisotopic Mass: 619.304 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 901.000
• 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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