N-Fmoc-4-methanesulfonylamino-L-phenylalanine - ≥98% , CAS No.266999-22-8

CAS: 266999-22-8 Cat. No.: N1044861 Molecular Weight: 480.54 PubChem CID: 53487140

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
• InChIKey: XUHUSTBPCQQMFH-QHCPKHFHSA-N
• INCHI: 1S/C25H24N2O6S/c1-34(31,32)27-17-12-10-16(11-13-17)14-23(24(28)29)26-25(30)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23,27H,14-15H2,1H3,(H,26,30)(H,28,29)/t23-/m0/s1
• Isomeric SMILES: CS(=O)(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• PubChem CID: 53487140
• Molecular Weight: 480.54

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 Phenylalanine and derivatives

• 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: Phenylalanine and derivatives
• Alternative Parents: Fluorenes Phenylpropanoic acids Sulfanilides Amphetamines and derivatives Organosulfonamides Organic sulfonamides Carbamate esters Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylalanine or derivatives - Fluorene - 3-phenylpropanoic-acid - Amphetamine or derivatives - Sulfanilide - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Sulfonyl - Aminosulfonyl compound - Organosulfonic acid or derivatives - Carbamic acid ester - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 480.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 480.136 Da
• Monoisotopic Mass: 480.136 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 798.000
• 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