N-Boc-L-serine β-lactone - ≥97% , CAS No.98541-64-1

CAS: 98541-64-1 Cat. No.: N139510 Molecular Weight: 187.19 EC Number: 876-077-7

GRADE & PURITY ≥97%

Synonyms

2-Methyl-2-propanyl [(3S)-2-oxo-3-oxetanyl]carbamate | N-Boc L-Serine beta -Lactone | MFCD01318414 | SCHEMBL518197 | tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate | Boc-L-Serine-beta-Lactone | (S)-(2-oxooxetan-3-yl)carbamic acid tert-butyl ester | HRJDEHQ

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

A β-lactone inhibitor

Application：
An important ß-lactone inhibitor.

Specifications

Synonyms

2-Methyl-2-propanyl [(3S)-2-oxo-3-oxetanyl]carbamate | N-Boc L-Serine beta -Lactone | MFCD01318414 | SCHEMBL518197 | tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate | Boc-L-Serine-beta-Lactone | (S)-(2-oxooxetan-3-yl)carbamic acid tert-butyl ester | HRJDEHQ

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Cell-permeable β-lactone inhibitor. Precursor to tumor selective derivatives.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Note

Unstable; make up solutions fresh and use immediately. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761724
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761724
• Canonical Smiles: CC(C)(C)OC(=O)NC1COC1=O
• IUPAC Name: tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
• InChIKey: HRJDEHQWXAPGBG-YFKPBYRVSA-N
• INCHI: 1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H]1COC1=O
• Molecular Weight: 187.19
• Reaxy-Rn: 8311074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8311074&ln=

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: Carbamate esters Beta propiolactones Oxetanes Organic carbonic acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Beta_propiolactone - Carbamic acid ester - Carboxylic acid ester - Lactone - Carbonic acid derivative - Oxetane - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly）
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.47
• Specific Rotation[α]: -21.0 to -31.0 deg(C=1, CH3CN)
• Boil Point(°C): ~319.0° C
• Melt Point(°C): 64.02°C
• Molecular Weight: 187.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 187.084 Da
• Monoisotopic Mass: 187.084 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 231.000
• 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