Fmoc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid - ≥95% , CAS No.270062-86-7

CAS: 270062-86-7 Cat. No.: F183330 Molecular Weight: 480.4 PubChem CID: 2761592

GRADE & PURITY ≥95%

Synonyms

DTXSID401142215 | FD10041 | AKOS015948795 | PS-12251 | MFCD01861016 | (3S)-4-(4-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid | (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-bromophenyl)butanoicacid | Benzenebutanoic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID401142215 | FD10041 | AKOS015948795 | PS-12251 | MFCD01861016 | (3S)-4-(4-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid | (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-bromophenyl)butanoicacid | Benzenebutanoic acid,

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)Br)CC(=O)O
• IUPAC Name: (3S)-4-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
• InChIKey: SZPFLELHTJMABC-SFHVURJKSA-N
• INCHI: 1S/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)Br)CC(=O)O
• PubChem CID: 2761592
• Molecular Weight: 480.4

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 Bromobenzenes Aryl bromides Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Amphetamine or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organohalogen 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: 480.300 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 479.073 Da
• Monoisotopic Mass: 479.073 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 599.000
• 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