3-((tert-Butoxycarbonyl)amino)-3-(furan-2-yl)propanoic acid - ≥95% , CAS No.14676-03-0

CAS: 14676-03-0 Cat. No.: T1022669 Molecular Weight: 255.27 PubChem CID: 24730273

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(CC(=O)O)C1=CC=CO1
• IUPAC Name: 3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: NTIWANHPRXTWCF-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO5/c1-12(2,3)18-11(16)13-8(7-10(14)15)9-5-4-6-17-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CO1
• PubChem CID: 24730273
• Molecular Weight: 255.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Furans Carbamate esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan - Carbamic acid ester - Heteroaromatic compound - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 255.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 255.111 Da
• Monoisotopic Mass: 255.111 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1