Fmoc-(r)-3-amino-4-(4-nitro-phenyl)-butyric acid - ≥95% , CAS No.269398-78-9

CAS: 269398-78-9 Cat. No.: F183317 Molecular Weight: 446.5 EC Number: 803-543-9 PubChem CID: 7009742

GRADE & PURITY ≥95%

Synonyms

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic Acid | AKOS016843761 | EN300-1168690 | FMOC-(R)-3-AMINO-4-(4-NITROPHENYL)-BUTYRICACID | (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid | Benzenebutano

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic Acid | AKOS016843761 | EN300-1168690 | FMOC-(R)-3-AMINO-4-(4-NITROPHENYL)-BUTYRICACID | (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid | Benzenebutano

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)O
• IUPAC Name: (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
• InChIKey: HBORLQMDGYDDBJ-QGZVFWFLSA-N
• INCHI: 1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m1/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)O
• PubChem CID: 7009742
• Molecular Weight: 446.5

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: Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Amphetamine or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Carbamic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic cation - 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: 446.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 446.148 Da
• Monoisotopic Mass: 446.148 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 680.000
• 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