CAS 1335316-40-9

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1 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 1335316-40-9, (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic acid, N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline, (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid

Molecular Formula

C₁₃H₂₂N₂O₅

Molecular Weight

286.32 g/mol

InChI Key

PNAXKGVRCAXIJK-GUBZILKMSA-N

1 2D Structure

CAS 1335316-40-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1

2.1.3 InChI Key

PNAXKGVRCAXIJK-GUBZILKMSA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C(=O)O

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1335316-40-9

2. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic Acid

3. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

4. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

5. N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline

6. (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

7. Schembl2448949

8. Amy4340

9. Dtxsid201204584

10. Mfcd29917577

11. Akos028110146

12. Zinc140157652

13. (2s,5s)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

14. Ac-28747

15. As-81066

16. Cs-0170788

17. I11822

18. A888053

19. A1-03610

20. L-proline, N-(methoxycarbonyl)-l-valyl-5-methyl-, (5s)-

21. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylicacid

22. (2s,55)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

23. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylicacid

24. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidine-2-carboxylic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₂N₂O₅
Molecular Weight	286.32 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	286.15287181 g/mol
Monoisotopic Mass	286.15287181 g/mol
Topological Polar Surface Area	95.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1