[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

C22H31NO5 — CID 7800440

About [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 7800440) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
• PubChem CID: 7800440
• Molecular Formula: C22H31NO5
• Molecular Weight: 389.49 g/mol
• Exact Mass: 389.22
• IUPAC Name: [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
• SMILES: Cc1ccc(C(=O)NCC(=O)OCC(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
• InChI: InChI=1S/C22H31NO5/c1-14(2)18-10-7-16(4)11-19(18)28-21(25)13-27-20(24)12-23-22(26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19H,7,10-13H2,1-4H3,(H,23,26)/t16-,18+,19+/m1/s1
• InChIKey: HKYNUXGKCDYMPQ-NEWSRXKRSA-N
• XLogP: 3.27
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?

The IUPAC name of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (CID 7800440) is [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.

What is the SMILES notation for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?

The canonical SMILES for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.

What is the InChIKey of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?

The InChIKey is HKYNUXGKCDYMPQ-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H31NO5/c1-14(2)18-10-7-16(4)11-19(18)28-21(25)13-27-20(24)12-23-22(26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19H,7,10-13H2,1-4H3,(H,23,26)/t16-,18+,19+/m1/s1.

What are the key properties of [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 389.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 7800440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).