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

C22H32N2O5 — CID 11930702

IUPAC[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C22H32N2O5/c1-5-28-19-12-7-6-10-17(19)22(27)23-13-20(25)29-16(4)21(26)24-18-11-8-9-14(2)15(18)3/h6-7,10,12,14-16,18H,5,8-9,11,13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15-,16-,18+/m0/s1
InChIKeyUQJBSWQWHGWYIF-NBOOPKSLSA-N
MW404.51 g/mol
LogP2.69
Rot. Bonds8

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

[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 11930702) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID11930702
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C22H32N2O5/c1-5-28-19-12-7-6-10-17(19)22(27)23-13-20(25)29-16(4)21(26)24-18-11-8-9-14(2)15(18)3/h6-7,10,12,14-16,18H,5,8-9,11,13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15-,16-,18+/m0/s1
InChIKeyUQJBSWQWHGWYIF-NBOOPKSLSA-N
XLogP2.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926076
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-carbamoylphenoxy)acetate
CID 11924556
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 11946026
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 11932229
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate (CID 11930702) is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is UQJBSWQWHGWYIF-NBOOPKSLSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-28-19-12-7-6-10-17(19)22(27)23-13-20(25)29-16(4)21(26)24-18-11-8-9-14(2)15(18)3/h6-7,10,12,14-16,18H,5,8-9,11,13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15-,16-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate?
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 404.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 11930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).