N-(Carbobenzyloxy)-D-phenylalaninol - ≥97% , CAS No.58917-85-4

CAS: 58917-85-4 Cat. No.: C117144 Molecular Weight: 285.34 Beilstein Registry Number: 2221968

GRADE & PURITY ≥97%

Synonyms

Z-D-Phenylalaninol | Z-D-Phenylalaninol, 97% | Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate | (R)-(+)-2-(Benzyloxycarbonylamino)-3-phenyl-1-propanol | (R)-benzyl 1-hydroxy-3-phenylpropan-2-ylcarbamate | DTXSID40974418 | N-Cbz-D-phenylalani

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z-D-Phenylalaninol | Z-D-Phenylalaninol, 97% | Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate | (R)-(+)-2-(Benzyloxycarbonylamino)-3-phenyl-1-propanol | (R)-benzyl 1-hydroxy-3-phenylpropan-2-ylcarbamate | DTXSID40974418 | N-Cbz-D-phenylalani

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191332
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191332
• Canonical Smiles: C1=CC=C(C=C1)CC(CO)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
• InChIKey: WPOFMMJJCPZPAO-MRXNPFEDSA-N
• INCHI: 1S/C17H19NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](CO)NC(=O)OCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 285.34
• Beilstein: 2221968
• Reaxy-Rn: 2221967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2221967&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Benzyloxycarbonyls Carbamate esters Organic carbonic acids and derivatives Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Amphetamine or derivatives - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

Associated Targets(Human)

CTRB1 Tchem Beta-chymotrypsin (261 Activities)

Discover Target: CTRB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 42 ° (C=2, MeOH)
• Melt Point(°C): 92-95°C
• Molecular Weight: 285.340 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 285.136 Da
• Monoisotopic Mass: 285.136 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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