Boc-D-Abu-OH.DCHA - ≥95% , CAS No.27494-47-9

CAS: 27494-47-9 Cat. No.: B192480 Formula: C₂₁H₄₀N₂O₄ Molecular Weight: 384.55 Beilstein Registry Number: 6032360 EC Number: 855-779-7

GRADE & PURITY ≥95%

Synonyms

(R)-(2-boc-amino)butyric acid dicyclohexylamine salt | BCP17072 | Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI) | C21H40N2O4 | Boc-D-Abu-OH.DCHA | (R)-2-Boc-amino)butyric acid (dicyclohe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-(2-boc-amino)butyric acid dicyclohexylamine salt | BCP17072 | Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI) | C21H40N2O4 | Boc-D-Abu-OH.DCHA | (R)-2-Boc-amino)butyric acid (dicyclohe

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCC(C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2

IUPAC Name

N-cyclohexylcyclohexanamine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

InChIKey

HOSMYZXDFVUSCV-FCXZQVPUSA-N

INCHI

1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(7(11)12)10-8(13)14-9(2,3)4/h11-13H,1-10H2;6H,5H2,1-4H3,(H,10,13)(H,11,12)/t;6-/m.1/s1

Isomeric SMILES

CC[C@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2

WGK Germany

3

Molecular Weight

384.55

Beilstein

6032360

Reaxy-Rn

50873890

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50873890&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: Branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid or derivatives - Branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aliphatic 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

• Molecular Weight: 384.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 384.299 Da
• Monoisotopic Mass: 384.299 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 335.000
• 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: 2

XLogP3