(2S)-2-((Tert-Butoxycarbonyl)Amino)-2-(3-Hydroxyadamantan-1-Yl)Acetic Acid

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(2S)-2-((Tert-Butoxycarbonyl)Amino)-2-(3-Hydroxyadamantan-1-Yl)Acetic Acid

Also known as: 361442-00-4, (s)-n-boc-3-hydroxyadamantylglycine, Boc-3-hydroxy-1-adamantyl-d-glycine, (2s)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid, Mfcd16660445, (2s)-((tert-butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic acid

Molecular Formula

C₁₇H₂₇NO₅

Molecular Weight

325.4 g/mol

InChI Key

UKCKDSNFBFHSHC-ZEJPWUNMSA-N

1 2D Structure

(2S)-2-((Tert-Butoxycarbonyl)Amino)-2-(3-Hydroxyadamantan-1-Yl)Acetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2.1.2 InChI

InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1

2.1.3 InChI Key

UKCKDSNFBFHSHC-ZEJPWUNMSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(C(=O)O)C12CC3CC(C1)CC(C3)(C2)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(C1)CC(C3)(C2)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 361442-00-4

2. (s)-n-boc-3-hydroxyadamantylglycine

3. Boc-3-hydroxy-1-adamantyl-d-glycine

4. (2s)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic Acid

5. Mfcd16660445

6. (2s)-((tert-butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic Acid

7. Ec 700-361-0

8. (s)-2-(boc-amino)-2-(3-hydroxy-1-adamantanyl)acetic Acid

9. Schembl2110140

10. Dtxsid60957561

11. (2s)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-hydroxyadamantan-1-yl)acetic Acid

12. Bcp02491

13. (2s)-2-((tert-butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)aceticacid

14. Akos016843568

15. Ds-4349

16. Ex-7794

17. Boc-3hydroxy-1admantyl-d- Glycine

18. Cs-0135316

19. Tert-butoxycarbonylamino-(3-hydroxyadamantan-1-yl)acetic Acid

20. (2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic Acid

21. (s)-2-((tert-butoxycarbonyl)amino)-2-((1r,3r,5r,7s)-3-hydroxyadamantan-1-yl)acetic Acid

22. (2s)-[(tert-butoxycarbonyl)amino]-2-(3-hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)acetic Acid

23. (alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]-amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

24. (alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

25. (alphas)-alpha[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.1 3,7]decane-1-acetic Acid

26. (alphas)-alpha[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₅
Molecular Weight	325.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	325.18892296 g/mol
Monoisotopic Mass	325.18892296 g/mol
Topological Polar Surface Area	95.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	510
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1