Boc-Thr(Ile-Fmoc)-OH - ≥98% , CAS No.944283-27-6

CAS: 944283-27-6 Cat. No.: B1000316 PubChem CID: 16663397

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)OC(C)C(C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• IUPAC Name: (2S,3R)-3-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: DVXQNNYVNXVLDP-MSFWWKAZSA-N
• INCHI: 1S/C30H38N2O8/c1-7-17(2)24(27(35)39-18(3)25(26(33)34)32-29(37)40-30(4,5)6)31-28(36)38-16-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h8-15,17-18,23-25H,7,16H2,1-6H3,(H,31,36)(H,32,37)(H,33,34)/t17-,18+,24-,25-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)O[C@H](C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
• Alternate CAS: 944283-27-6
• PubChem CID: 16663397

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsipeptides
• Alternative Parents: Isoleucine and derivatives Fluorenes Alpha amino acid esters Fatty acid esters Dicarboxylic acids and derivatives Carbamate esters Organic carbonic acids and derivatives Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Depsipeptide - Isoleucine or derivatives - Fluorene - Alpha-amino acid ester - Alpha-amino acid or derivatives - Fatty acid ester - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.
• 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: 554.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 554.263 Da
• Monoisotopic Mass: 554.263 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 881.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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