Z-Dab-OH - ≥99%(HPLC), sum of enantiomers , CAS No.62234-40-6

CAS: 62234-40-6 Cat. No.: Z113950 Molecular Weight: 252.27 Beilstein Registry Number: 2288043 EC Number: 878-964-4

GRADE & PURITY ≥99%(HPLC), sum of enantiomers

Synonyms

EN300-6504358 | rose fragrance | (S)-4-Amino-2-(((benzyloxy)carbonyl)amino)butanoic acid | Cbz-L-2,4-diaminobutyric acid | (2S)-4-azaniumyl-2-(phenylmethoxycarbonylamino)butanoate | A-Z-D-2,4-diaminobutyric acid | (S)-4-amino-2-(benzyloxycarbonylamino)but

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-6504358 | rose fragrance | (S)-4-Amino-2-(((benzyloxy)carbonyl)amino)butanoic acid | Cbz-L-2, 4-diaminobutyric acid | (2S)-4-azaniumyl-2-(phenylmethoxycarbonylamino)butanoate | A-Z-D-2, 4-diaminobutyric acid | (S)-4-amino-2-(benzyloxycarbonylamino)but

Specifications & Purity

≥99%(HPLC), sum of enantiomers

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196100
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(CCN)C(=O)O
• IUPAC Name: (2S)-4-amino-2-(phenylmethoxycarbonylamino)butanoic acid
• InChIKey: KXMSCBRTBLPGIN-JTQLQIEISA-N
• INCHI: 1S/C12H16N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H](CCN)C(=O)O
• WGK Germany: 3
• Molecular Weight: 252.27
• Beilstein: 2288043
• Reaxy-Rn: 2288043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2288043&ln=

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 Quaternary ammonium salts Carbamate esters Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Carbamic acid ester - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - 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: 252.270 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 252.111 Da
• Monoisotopic Mass: 252.111 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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