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CAS 1335316-40-9
PharmaCompass
CAS 1335316-40-9
Also known as: 1335316-40-9, (5s)-n-(methoxycarbonyl)-l-valyl-5-methyl-l-proline, (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic acid, N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline, (2s,5s)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic acid, Schembl2448949
Molecular Formula
C13H22N2O5
Molecular Weight
286.328  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. (5s)-n-(methoxycarbonyl)-l-valyl-5-methyl-l-proline

3. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic Acid

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

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

6. Schembl2448949

7. Mfcd29917577

8. Akos028110146

9. Zinc140157652

10. Acn-050792

11. Ac-28747

12. A1-03610

13. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylicacid

14. (2s,55)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

15. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

16. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidine-2-carboxylic Acid

17. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

18. (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 286.328 g/mol
Molecular Formula C13H22N2O5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass286.153 g/mol
Monoisotopic Mass286.153 g/mol
Topological Polar Surface Area95.9 A^2
Heavy Atom Count20
Formal Charge0
Complexity396
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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