N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine - ≥98% , CAS No.154212-61-0

CAS: 154212-61-0 Cat. No.: N191123 Molecular Weight: 313.42 EC Number: 680-588-9

GRADE & PURITY ≥98%

Synonyms

Ritonavir impurity, ureidovaline- [USP] | (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic Acid | (2s)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoic acid | N-[[[(2-Isopropy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Ritonavir impurity, ureidovaline- [USP] | (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1, 3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic Acid | (2s)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1, 3-thiazol-4-yl]methyl})carbamoyl]amino}butanoic acid | N-[[[(2-Isopropy

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)O
• IUPAC Name: (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
• InChIKey: OSQWRZICKAOBFA-NSHDSACASA-N
• INCHI: 1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
• Isomeric SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)O
• Molecular Weight: 313.42
• Reaxy-Rn: 33914369
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33914369&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
            • Level7 N-carbamoyl-alpha amino acids and derivatives
              • Level8 N-carbamoyl-alpha amino acids

• 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 - Alpha amino acids and derivatives - N-carbamoyl-alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids
• Alternative Parents: Valine and derivatives 2,4-disubstituted thiazoles Heteroaromatic compounds Ureas Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid - Valine or derivatives - 2,4-disubstituted 1,3-thiazole - Azole - Thiazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen 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: 313.420 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 313.146 Da
• Monoisotopic Mass: 313.146 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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