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

C20H29NO4 — CID 11932229

IUPAC[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C20H29NO4/c1-13-9-7-10-17(15(13)3)21-20(23)16(4)25-19(22)12-24-18-11-6-5-8-14(18)2/h5-6,8,11,13,15-17H,7,9-10,12H2,1-4H3,(H,21,23)/t13-,15-,16+,17+/m0/s1
InChIKeyBOOMWDYMCSMCKZ-QMCVQRASSA-N
MW347.46 g/mol
LogP3.25
Rot. Bonds6

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

[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (PubChem CID 11932229) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
PubChem CID11932229
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C20H29NO4/c1-13-9-7-10-17(15(13)3)21-20(23)16(4)25-19(22)12-24-18-11-6-5-8-14(18)2/h5-6,8,11,13,15-17H,7,9-10,12H2,1-4H3,(H,21,23)/t13-,15-,16+,17+/m0/s1
InChIKeyBOOMWDYMCSMCKZ-QMCVQRASSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-carbamoylphenoxy)acetate
CID 11924556
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609272
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767797
[(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
[(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
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 11919601

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (CID 11932229) is [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is BOOMWDYMCSMCKZ-QMCVQRASSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-9-7-10-17(15(13)3)21-20(23)16(4)25-19(22)12-24-18-11-6-5-8-14(18)2/h5-6,8,11,13,15-17H,7,9-10,12H2,1-4H3,(H,21,23)/t13-,15-,16+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 347.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 11932229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).