(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-((S)-2-oxopyrrolidin-3-yl)propanoate - ≥97% , CAS No.328086-60-8

CAS: 328086-60-8 Cat. No.: S419452 Molecular Weight: 286.32 EC Number: 971-278-7 PubChem CID: 11380628

GRADE & PURITY ≥97%

Synonyms

S85KK39SU7 | A937303 | (alphaS,3S)-alpha-[(tert-Butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic acid Methyl Ester | (S)-Methyl 2-((t-butoxycarbonyl)amino)-3-((S)-2-oxopyrrolidin-3-yl)propanoate | (S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-((S)-2-oxo

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

S85KK39SU7 | A937303 | (alphaS, 3S)-alpha-[(tert-Butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic acid Methyl Ester | (S)-Methyl 2-((t-butoxycarbonyl)amino)-3-((S)-2-oxopyrrolidin-3-yl)propanoate | (S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-((S)-2-oxo

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(=O)OC
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• InChIKey: HTQMBOWAEPNWLI-IUCAKERBSA-N
• INCHI: 1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)OC
• PubChem CID: 11380628
• Molecular Weight: 286.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Fatty acid esters Pyrrolidine-2-ones Methyl esters Carbamate esters Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Pyrrolidone - 2-pyrrolidone - Fatty acyl - Pyrrolidine - Carbamic acid ester - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 286.320 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 286.153 Da
• Monoisotopic Mass: 286.153 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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