(3S)-3-(tert-butoxycarbonylamino)-3-cyclopropyl-propanoic acid - ≥97% , CAS No.1260604-09-8

CAS: 1260604-09-8 Cat. No.: C637524 Molecular Weight: 229.27 EC Number: 850-222-4 PubChem CID: 40418735

GRADE & PURITY ≥97%

Synonyms

EN300-1286771 | 1260604-09-8 | SCHEMBL17938534 | (S)-3-TERT-BUTOXYCARBONYLAMINO-3-CYCLOPROPYL-PROPIONIC ACID | D96613 | (3S)-3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | PS-16279 | (3S)-3-{[(tert-Butoxy)carbonyl]amino}-3-cyclopr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-1286771 | 1260604-09-8 | SCHEMBL17938534 | (S)-3-TERT-BUTOXYCARBONYLAMINO-3-CYCLOPROPYL-PROPIONIC ACID | D96613 | (3S)-3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | PS-16279 | (3S)-3-{[(tert-Butoxy)carbonyl]amino}-3-cyclopr

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)O)C1CC1
• IUPAC Name: (3S)-3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: VGEUFFPHZNVSKU-QMMMGPOBSA-N
• INCHI: 1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(6-9(13)14)7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CC1
• Alternate CAS: 1260604-09-8
• PubChem CID: 40418735
• Molecular Weight: 229.27

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: Carbocyclic fatty acids
• Alternative Parents: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
• 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: 229.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 278.000
• 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