[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

C21H29NO5 — CID 11926184

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H29NO5/c1-13-6-5-7-19(14(13)2)22-21(25)16(4)27-20(24)12-26-18-10-8-17(9-11-18)15(3)23/h8-11,13-14,16,19H,5-7,12H2,1-4H3,(H,22,25)/t13-,14+,16+,19-/m0/s1
InChIKeyXZGJLSXNGGSJHK-ZDXGLAPJSA-N
MW375.47 g/mol
LogP3.14
Rot. Bonds7

About [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (PubChem CID 11926184) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
PubChem CID11926184
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H29NO5/c1-13-6-5-7-19(14(13)2)22-21(25)16(4)27-20(24)12-26-18-10-8-17(9-11-18)15(3)23/h8-11,13-14,16,19H,5-7,12H2,1-4H3,(H,22,25)/t13-,14+,16+,19-/m0/s1
InChIKeyXZGJLSXNGGSJHK-ZDXGLAPJSA-N
XLogP3.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 11932229
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-carbamoylphenoxy)acetate
CID 11924556
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526127
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578479
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11925814
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
CID 11929132
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
CID 11929131
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929269
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 17396031

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (CID 11926184) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is CC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The InChIKey is XZGJLSXNGGSJHK-ZDXGLAPJSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13-6-5-7-19(14(13)2)22-21(25)16(4)27-20(24)12-26-18-10-8-17(9-11-18)15(3)23/h8-11,13-14,16,19H,5-7,12H2,1-4H3,(H,22,25)/t13-,14+,16+,19-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate has a molecular weight of 375.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 11926184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).