(S)-Allyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxypropanoate - ≥96% , CAS No.136497-85-3

CAS: 136497-85-3 Cat. No.: S587082 Molecular Weight: 367.40 PubChem CID: 11824733

GRADE & PURITY ≥96%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C=CCOC(=O)C(CO)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• IUPAC Name: prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
• InChIKey: HJPQKBAZSODTJO-IBGZPJMESA-N
• INCHI: 1S/C21H21NO5/c1-2-11-26-20(24)19(12-23)22-21(25)27-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19,23H,1,11-13H2,(H,22,25)/t19-/m0/s1
• Isomeric SMILES: C=CCOC(=O)[C@H](CO)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• PubChem CID: 11824733
• Molecular Weight: 367.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Alpha amino acid esters Serine and derivatives Beta hydroxy acids and derivatives Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-amino acid ester - Fluorene - Serine or derivatives - Alpha-amino acid or derivatives - Beta-hydroxy acid - Hydroxy acid - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 367.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 367.142 Da
• Monoisotopic Mass: 367.142 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• 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