(1S，2S，3S，4R)-Methyl 3-((R)-1-amino-2-ethylbutyl)-4-((tert-butoxycarbonyl)amino)-2-hydroxycyclopentanecarboxylate - ≥98% , CAS No.1988779-13-0

CAS: 1988779-13-0 Cat. No.: M768761 Molecular Weight: 358.47

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(CC)C(C1C(CC(C1O)C(=O)OC)NC(=O)OC(C)(C)C)N
• InChIKey: SECXLAHYOAZIGA-NJVJYBDUSA-N
• INCHI: 1S/C18H34N2O5/c1-7-10(8-2)14(19)13-12(20-17(23)25-18(3,4)5)9-11(15(13)21)16(22)24-6/h10-15,21H,7-9,19H2,1-6H3,(H,20,23)/t11-,12+,13+,14+,15+/m0/s1
• Isomeric SMILES: CCC(CC)[C@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)OC)NC(=O)OC(C)(C)C)N
• Molecular Weight: 358.47

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 Delta 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: Delta amino acids and derivatives
• Alternative Parents: Gamma amino acids and derivatives Beta hydroxy acids and derivatives Cyclopentanols Methyl esters Carbamate esters Organic carbonic acids and derivatives Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Gamma amino acid or derivatives - Beta-hydroxy acid - Cyclopentanol - Hydroxy acid - Cyclic alcohol - Carbamic acid ester - Methyl ester - Secondary alcohol - Carboxylic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Primary amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 358.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 358.247 Da
• Monoisotopic Mass: 358.247 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 459.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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