CAS 154212-61-0

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Also known as: 154212-61-0, N-[2-isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-l-valine, (s)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid, (2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid, (((2-isopropylthiazol-4-yl)methyl)(methyl)carbamoyl)-l-valine, 10433tzp2u

Molecular Formula

C₁₄H₂₃N₃O₃S

Molecular Weight

313.42 g/mol

InChI Key

OSQWRZICKAOBFA-NSHDSACASA-N

FDA UNII

10433TZP2U

1 2D Structure

CAS 154212-61-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid

2.1.2 InChI

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

2.1.3 InChI Key

OSQWRZICKAOBFA-NSHDSACASA-N

2.1.4 Canonical SMILES

CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)O

2.1.5 Isomeric SMILES

CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

10433TZP2U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 154212-61-0

2. N-[2-isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-l-valine

3. (s)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic Acid

4. (2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic Acid

5. (((2-isopropylthiazol-4-yl)methyl)(methyl)carbamoyl)-l-valine

6. 10433tzp2u

7. N-[[n-methyl-n-[(2-isopropyl]-4-thiazolyl)methyl)amino]carbonyl-l-valine Carboxylic Acid

8. L-valine, N-((methyl((2-(1-methylethyl)-4-thiazolyl)methyl)amino)carbonyl)-

9. (2s)-3-methyl-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)butanoic Acid

10. (2s)-3-methyl-2-[[methyl[[2-(1-methylethyl)thiazol-4-yl]methyl]carbamoyl]amino]butanoic Acid

11. Ritonavir Impurity A [ep]

12. Unii-10433tzp2u

13. N-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-l-valine

14. Ritonavir Impurity, Ureidovaline- [usp]

15. Schembl1389204

16. N-[[n-methyl-n-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]-l-valine

17. Dtxsid30165570

18. Bcp11230

19. Mfcd07369527

20. Zinc22008472

21. Akos015896181

22. Ac-4344

23. Ds-1850

24. (2s)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoic Acid

25. Ritonavir Impurity A [ep Impurity]

26. 212i610

27. A809509

28. J-502162

29. Q27251101

30. Ritonavir Impurity, Ureidovaline- [usp Impurity]

31. N-[2-isopropylthiazol-4-ylmethyl-(methyl)carbamoyl]-l-valine

32. N-[n-(2-isopropyl-4-thiazolylmethyl)-n-methylcarbamoyl]-l-valine

33. N-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-l-valine

34. N-[[[(2-isopropyl-4-thiazolyl)methyl](methyl)amino]carbonyl]-l-valine

35. N-[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-l-valine

36. (r)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic Acid

37. (s)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methyl Butanoic Acid

38. 2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoic Acid;n-[2-isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-l-valine

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₃N₃O₃S
Molecular Weight	313.42 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	313.14601278 g/mol
Monoisotopic Mass	313.14601278 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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