Mls002706796 - ≥97% , CAS No.13574-81-7

CAS: 13574-81-7 Cat. No.: M1059436 Formula: C₁₈H₁₇N₃O₇ Molecular Weight: 387.300 EC Number: 622-522-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
• InChIKey: VJPZTTLCVFONEM-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O7/c22-16(10-20-18(24)27-12-13-4-2-1-3-5-13)19-11-17(23)28-15-8-6-14(7-9-15)21(25)26/h1-9H,10-12H2,(H,19,22)(H,20,24)
• Molecular Weight: 387.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenol esters Benzyloxycarbonyls Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Carbamate esters Secondary carboxylic acid amides Carboxylic acid esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha peptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid ester - Alpha-amino acid amide - Phenol ester - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 387.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 387.107 Da
• Monoisotopic Mass: 387.107 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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