1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-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?/m0/s1

2.1.3 InChI Key

UKCKDSNFBFHSHC-JGCLWBMSSA-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. 1334321-39-9

2. Boc-3-hydroxy-1-adamantyl-l-glycine

3. 361442-00-4

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

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

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

7. (r)-n-boc-2-(3-hydroxyadamant-1-yl)glycine

8. Bcpp000321

9. Akos015951196

10. Bcp9000442

11. Ac-24664

12. Tricyclo[3.3.1.13,7]decane-1-acetic Acid, ?-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (?r)-

13. Boc-(r)-2-(3-hydroxy-1-adamantyl)glycine

14. A904551

15. Tricyclo[3.3.1.13,7]decane-1-acetic Acid,

16. A-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (

17. Ar)-

2.3 Create Date

2011-08-17

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

CAS 1334321-39-9

CAS 1334321-39-9

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