N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-alanine methyl ester , CAS No.15136-29-5

CAS: 15136-29-5 Cat. No.: N955141 Molecular Weight: 350.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
• InChIKey: KQKWBQWQIAVCLZ-JSGCOSHPSA-N
• INCHI: 1S/C18H26N2O5/c1-12(16(22)24-5)19-15(21)14(11-13-9-7-6-8-10-13)20-17(23)25-18(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,21)(H,20,23)/t12-,14-/m0/s1
• Molecular Weight: 350.400

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: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Fatty amides Methyl esters Carbamate esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha peptide - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fatty acyl - Monocyclic benzene moiety - Fatty amide - Benzenoid - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen 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: 350.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 350.184 Da
• Monoisotopic Mass: 350.184 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 467.000
• 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: 1