(S)-tert-Butyl (1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl)carbamate - ≥95% , CAS No.868694-44-4

CAS: 868694-44-4 Cat. No.: S1239274 Molecular Weight: 390.22 EC Number: 875-091-0 PubChem CID: 57999635

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)I)C(=O)N
• IUPAC Name: tert-butyl N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate
• InChIKey: FGLIDWYLHHPLPF-NSHDSACASA-N
• INCHI: 1S/C14H19IN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)N
• PubChem CID: 57999635
• Molecular Weight: 390.22

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: Amphetamines and derivatives Iodobenzenes Fatty amides Carbamate esters Organic carbonic acids and derivatives Vinyl iodides Iodoalkenes Carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Amphetamine or derivatives - Iodobenzene - Halobenzene - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Carboxamide group - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic 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: 390.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 390.044 Da
• Monoisotopic Mass: 390.044 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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