(R)-3-(Boc-amino)-5-phenylpentanoic acid - ≥95% , CAS No.218608-83-4

CAS: 218608-83-4 Cat. No.: I133181 Molecular Weight: 293.36 PubChem CID: 7021558

GRADE & PURITY ≥95%

Synonyms

AC-22144 | CB-1267 | (R)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoicacid | Boc-(R)-3-Amino-5-phenylpentanoic acid | Boc-(R)-3-Amino-5-phenyl-pentanoic acid | (betaR)-beta-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid | Boc-(S)-Amino-5-ph

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-22144 | CB-1267 | (R)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoicacid | Boc-(R)-3-Amino-5-phenylpentanoic acid | Boc-(R)-3-Amino-5-phenyl-pentanoic acid | (betaR)-beta-[[(1, 1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid | Boc-(S)-Amino-5-ph

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764659
• Canonical Smiles: CC(C)(C)OC(=O)NC(CCC1=CC=CC=C1)CC(=O)O
• IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
• InChIKey: MYWZFJXOLAXENE-CYBMUJFWSA-N
• INCHI: 1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CCC1=CC=CC=C1)CC(=O)O
• WGK Germany: 3
• PubChem CID: 7021558
• Molecular Weight: 293.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Amino fatty acids Benzene and substituted derivatives Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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]: +1.5±0.5°, c = 1 in ethanol
• Molecular Weight: 293.360 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 293.163 Da
• Monoisotopic Mass: 293.163 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 343.000
• 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