(S)-2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanoic acid , CAS No.151094-81-4

CAS: 151094-81-4 Cat. No.: S1246799 Molecular Weight: 310.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C[C@@H](C(=O)O)N2C(=O)C3=CC=CC=C3NC2=O
• IUPAC Name: (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoic acid
• InChIKey: JSHKCLVDTGIHEU-AWEZNQCLSA-N
• INCHI: 1S/C17H14N2O4/c20-15-12-8-4-5-9-13(12)18-17(23)19(15)14(16(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,23)(H,21,22)/t14-/m0/s1
• Molecular Weight: 310.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Quinazolines Alpha amino acids and derivatives Amphetamines and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpropanoic-acid - Diazanaphthalene - Alpha-amino acid or derivatives - Amphetamine or derivatives - Quinazoline - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 310.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.095 Da
• Monoisotopic Mass: 310.095 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• 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