(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-ynoate - ≥95% , CAS No.71460-02-1

CAS: 71460-02-1 Cat. No.: S589976 Molecular Weight: 227.26 PubChem CID: 11817013

GRADE & PURITY ≥95%

Synonyms

(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-pentynoic acid methyl ester | AC9020 | WCA46002 | BS-17502 | methyl (S)-2-[[(1,1-dimethylethoxy)-carbonyl]amino]pent-4-ynoate | methyl (S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]pent-4-ynoate | (S)-2-(Boc-ami

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

(2S)-2-[[(1, 1-Dimethylethoxy)carbonyl]amino]-4-pentynoic acid methyl ester | AC9020 | WCA46002 | BS-17502 | methyl (S)-2-[[(1, 1-dimethylethoxy)-carbonyl]amino]pent-4-ynoate | methyl (S)-2-[[(1, 1-dimethylethoxy)carbonyl]amino]pent-4-ynoate | (S)-2-(Boc-ami

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC#C)C(=O)OC
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
• InChIKey: QPMUXIIQQHTMKO-QMMMGPOBSA-N
• INCHI: 1S/C11H17NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h1,8H,7H2,2-5H3,(H,12,14)/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC#C)C(=O)OC
• PubChem CID: 11817013
• Molecular Weight: 227.26

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 Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Carbamic acid ester - Methyl ester - Carbonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Acetylide - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aliphatic acyclic 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: 227.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• 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