Boc-β-Homothr(Bzl)-OH - ≥95% , CAS No.254101-11-6

CAS: 254101-11-6 Cat. No.: B169063 Molecular Weight: 323.38 Beilstein Registry Number: 8428220 PubChem CID: 2761547

GRADE & PURITY ≥95%

Synonyms

MFCD01862935 | SCHEMBL16931255 | AKOS015900664 | DTXSID301117590 | Boc-L-beta-homothreonine(OBzl) | Boc-O-benzyl-L-beta-homothreonine | FYZBABHQLFFCHH-TZMCWYRMSA-N | AC-25443 | (3R,4R)-4-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)pentanoic acid | F12286 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01862935 | SCHEMBL16931255 | AKOS015900664 | DTXSID301117590 | Boc-L-beta-homothreonine(OBzl) | Boc-O-benzyl-L-beta-homothreonine | FYZBABHQLFFCHH-TZMCWYRMSA-N | AC-25443 | (3R, 4R)-4-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)pentanoic acid | F12286 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193236
• Canonical Smiles: CC(C(CC(=O)O)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1
• IUPAC Name: (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxypentanoic acid
• InChIKey: FYZBABHQLFFCHH-TZMCWYRMSA-N
• INCHI: 1S/C17H25NO5/c1-12(22-11-13-8-6-5-7-9-13)14(10-15(19)20)18-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t12-,14-/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1
• WGK Germany: 3
• PubChem CID: 2761547
• Molecular Weight: 323.38
• Beilstein: 8428220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: 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: Benzylether - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 323.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 323.173 Da
• Monoisotopic Mass: 323.173 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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