O-Benzyl-N-(tert-butoxycarbonyl)-D-serine - ≥98%(HPLC) , CAS No.47173-80-8

CAS: 47173-80-8 Cat. No.: I134171 Molecular Weight: 295.34 Beilstein Registry Number: 2665080 EC Number: 827-299-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

DMBKPDOAQVGTST-GFCCVEGCSA-N | J-300235 | AS-19914 | t-butyloxycarbonyl-O-benzyl-D-serine | N-(tert-Butyloxycarbonyl)-O-Benzyl-D-Serine | Q-101719 | (R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid | N-(t-Butoxycarbonyl)-O-benzyl-D-serine | B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DMBKPDOAQVGTST-GFCCVEGCSA-N | J-300235 | AS-19914 | t-butyloxycarbonyl-O-benzyl-D-serine | N-(tert-Butyloxycarbonyl)-O-Benzyl-D-Serine | Q-101719 | (R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid | N-(t-Butoxycarbonyl)-O-benzyl-D-serine | B

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504761024
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761024
• Canonical Smiles: CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(=O)O
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
• InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N
• INCHI: 1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 295.34
• Beilstein: 2665080
• Reaxy-Rn: 2153029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2153029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzylethers Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzylether - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Specific Rotation[α]: -20° (C=2,EtOH(80vol%))
• Melt Point(°C): 60 °C
• Molecular Weight: 295.330 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 295.142 Da
• Monoisotopic Mass: 295.142 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 344.000
• 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