(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-3-methylbutanoic acid - ≥97% , CAS No.1217603-41-2

CAS: 1217603-41-2 Cat. No.: S190164 Molecular Weight: 355.38 EC Number: 815-647-1

GRADE & PURITY ≥97%

Synonyms

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylbutanoic acid | 1217603-41-2 | L-Allothreonine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-methyl- | (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxy-3-methylbutanoic acid | (S)-2-(Fmo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylbutanoic acid | 1217603-41-2 | L-Allothreonine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-methyl- | (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxy-3-methylbutanoic acid | (S)-2-(Fmo

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylbutanoic acid
• InChIKey: KIOMNBRJPAICIT-QGZVFWFLSA-N
• INCHI: 1S/C20H21NO5/c1-20(2,25)17(18(22)23)21-19(24)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17,25H,11H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1
• Isomeric SMILES: CC(C)([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O
• Molecular Weight: 355.38
• Reaxy-Rn: 38905754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38905754&ln=

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: Valine and derivatives Tertiary alcohols Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Valine or derivatives - Fluorene - Alpha-amino acid or derivatives - Carbamic acid ester - Tertiary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - 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: 355.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 355.142 Da
• Monoisotopic Mass: 355.142 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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