(S)-(4-N-Boc-Amino-2-oxo-pyrrolidin-1-yl)-acetic acid - ≥95% , CAS No.135415-24-6

CAS: 135415-24-6 Cat. No.: S1330720 Molecular Weight: 258.274 EC Number: 675-920-4 PubChem CID: 14731950

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CC(=O)N(C1)CC(=O)O
• IUPAC Name: 2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetic acid
• InChIKey: OSDJTBDQUFFDTG-ZETCQYMHSA-N
• INCHI: 1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-8(14)13(5-7)6-9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H]1CC(=O)N(C1)CC(=O)O
• PubChem CID: 14731950
• Molecular Weight: 258.274

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Alpha amino acids and derivatives Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-amino acid or derivatives - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Carboxamide group - Lactam - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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: 258.269 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 258.122 Da
• Monoisotopic Mass: 258.122 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• 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: 1