N-Hippuryl-His-Leu hydrate - ≥98%(HPLC) , CAS No.207386-83-2

CAS: 207386-83-2 Cat. No.: N168474 Molecular Weight: 429.47 Beilstein Registry Number: 5664180 PubChem CID: 16218610

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-Hippuryl-His-Leu (hydrate) | AKOS016013172 | C73924 | HIPPURYL-HIS-LEU FREE BASE | N-Hippuryl-His-Leu hydrate | AS-69210 | (2S)-2-[(2S)-3-(1H-IMIDAZOL-4-YL)-2-[2-(PHENYLFORMAMIDO)ACETAMIDO]PROPANAMIDO]-4-METHYLPENTANOIC ACID HYDRATE | N-Hippuryl-His-Leu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-Hippuryl-His-Leu (hydrate) | AKOS016013172 | C73924 | HIPPURYL-HIS-LEU FREE BASE | N-Hippuryl-His-Leu hydrate | AS-69210 | (2S)-2-[(2S)-3-(1H-IMIDAZOL-4-YL)-2-[2-(PHENYLFORMAMIDO)ACETAMIDO]PROPANAMIDO]-4-METHYLPENTANOIC ACID HYDRATE | N-Hippuryl-His-Leu

Specifications & Purity

≥98%(HPLC)

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

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504768357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768357
• Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2.O
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid;hydrate
• InChIKey: NWOJMNXIJBZMPK-QJHJCNPRSA-N
• INCHI: 1S/C21H27N5O5.H2O/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14;/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31);1H2/t16-,17-;/m0./s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2.O
• WGK Germany: 3
• PubChem CID: 16218610
• Molecular Weight: 429.47
• Beilstein: 5664180

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: Histidine and derivatives Leucine and derivatives N-acyl-L-alpha-amino acids Hippuric acids and derivatives Alpha amino acid amides Benzoyl derivatives Imidazolyl carboxylic acids and derivatives Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Histidine or derivatives - Leucine or derivatives - Hippuric acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - 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

• Sensitivity: heat sensitive
• Melt Point(°C): 110 °C(dec.)
• Molecular Weight: 447.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 447.212 Da
• Monoisotopic Mass: 447.212 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

References

1. Xiaoxu Ren, Xiaofu Wang, Xinping Lin, Sufang Zhang, Chaofan Ji.  (2024)  Improving natto quality through Co-fermentation of functionally complementary Bacillus and Lactiplantibacillus species.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2024.104960]

2. Huiling Yan, Hongxu Chen, Juan Liu, Tian Yao, Mengying Xia, Qingxia Liao, Ludong Huang, Wanjie Li, Yu Song, Lianxin Peng, Jianglin Zhao, Liang Zou, Gang Zhao.  (2024)  Pyridoxal phosphate promotes the γ-aminobutyric acid accumulation, antioxidant and anti-hypertensive activity of germinated tartary buckwheat.  JOURNAL OF CEREAL SCIENCE,      [PMID:] [10.1016/j.jcs.2024.104024]