3-(1,3-Benzodioxol-5-yl)-3-{[(benzyloxy)carbonyl]amino}propanoic acid , CAS No.477849-02-8

CAS: 477849-02-8 Cat. No.: B1262776 Molecular Weight: 343.33 PubChem CID: 2766037

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
• InChIKey: BVOXWAQFSMYEDZ-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO6/c20-17(21)9-14(13-6-7-15-16(8-13)25-11-24-15)19-18(22)23-10-12-4-2-1-3-5-12/h1-8,14H,9-11H2,(H,19,22)(H,20,21)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)NC(=O)OCC3=CC=CC=C3
• PubChem CID: 2766037
• Molecular Weight: 343.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Benzodioxoles Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Benzodioxole - Carbamic acid ester - Carbonic acid derivative - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 343.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 343.106 Da
• Monoisotopic Mass: 343.106 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 464.000
• 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