1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]acetate

2.1.2 InChI

InChI=1S/C16H29NO3/c1-10(2)13-7-6-12(5)8-14(13)16(19)17-9-15(18)20-11(3)4/h10-14H,6-9H2,1-5H3,(H,17,19)/t12-,13+,14-/m1/s1

2.1.3 InChI Key

WEHTUCYLMXHUMA-HZSPNIEDSA-N

2.1.4 Canonical SMILES

CC1CCC(C(C1)C(=O)NCC(=O)OC(C)C)C(C)C

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NCC(=O)OC(C)C)C(C)C

2.2 Other Identifiers

2.2.1 UNII

7SUP5O6AA1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 7sup5o6aa1

2. Ax-8

3. 1401555-39-2

4. Unii-7sup5o6aa1

5. Schembl1603431

2.4 Create Date

2012-07-16

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₉NO₃
Molecular Weight	283.41 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	283.21474379 g/mol
Monoisotopic Mass	283.21474379 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	339
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

AX-8