(S)-2-(((Benzyloxy)carbonyl)amino)pent-4-enoic acid - ≥97% , CAS No.78553-51-2

CAS: 78553-51-2 Cat. No.: S195062 Molecular Weight: 249.26 PubChem CID: 11776816

GRADE & PURITY ≥97%

Synonyms

PD197110 | (S)-2-(((Benzyloxy)carbonyl)amino)pent-4-enoic acid | A inverted exclamation mark-allyl-L-Gly | (2S)-2-{[(benzyloxy)carbonyl]amino}pent-4-enoic acid | HY-W040416 | (S)-2-(benzyloxycarbonylamino)pent-4-enoic acid | A865018 | DS-4454 | (S)-N-CBZ-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PD197110 | (S)-2-(((Benzyloxy)carbonyl)amino)pent-4-enoic acid | A inverted exclamation mark-allyl-L-Gly | (2S)-2-{[(benzyloxy)carbonyl]amino}pent-4-enoic acid | HY-W040416 | (S)-2-(benzyloxycarbonylamino)pent-4-enoic acid | A865018 | DS-4454 | (S)-N-CBZ-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766722
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766722
• Canonical Smiles: C=CCC(C(=O)O)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
• InChIKey: DGEZDWGCGXHLEW-NSHDSACASA-N
• INCHI: 1S/C13H15NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,17)(H,15,16)/t11-/m0/s1
• Isomeric SMILES: C=CC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
• PubChem CID: 11776816
• Molecular Weight: 249.26

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: Alpha amino acids and derivatives Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Alpha-amino acid or derivatives - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic 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: 249.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 249.1 Da
• Monoisotopic Mass: 249.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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