[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate

C21H30N2O5 — CID 11916526

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H30N2O5/c1-4-27-18-11-6-5-9-16(18)21(26)22-12-20(25)28-13-19(24)23-17-10-7-8-14(2)15(17)3/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3,(H,22,26)(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyMQKWEFAIXLIPEH-YQQAZPJKSA-N
MW390.48 g/mol
LogP2.30
Rot. Bonds8

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 11916526) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID11916526
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H30N2O5/c1-4-27-18-11-6-5-9-16(18)21(26)22-12-20(25)28-13-19(24)23-17-10-7-8-14(2)15(17)3/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3,(H,22,26)(H,23,24)/t14-,15-,17+/m0/s1
InChIKeyMQKWEFAIXLIPEH-YQQAZPJKSA-N
XLogP2.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930702
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 11946026
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807760
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7042884
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
CID 8573104
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 11917638

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate (CID 11916526) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is MQKWEFAIXLIPEH-YQQAZPJKSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-27-18-11-6-5-9-16(18)21(26)22-12-20(25)28-13-19(24)23-17-10-7-8-14(2)15(17)3/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3,(H,22,26)(H,23,24)/t14-,15-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 390.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 11916526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).