[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate

C20H28N2O4 — CID 11915773

IUPAC[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-6,9-10,13-15,17H,7-8,11-12H2,1-3H3,(H,21,25)(H,22,24)/t13-,14-,15-,17-/m1/s1
InChIKeyWBWRGZVZSOLNIE-KCYZZUKISA-N
MW360.45 g/mol
LogP2.29
Rot. Bonds6

About [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate

[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 11915773) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID11915773
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-6,9-10,13-15,17H,7-8,11-12H2,1-3H3,(H,21,25)(H,22,24)/t13-,14-,15-,17-/m1/s1
InChIKeyWBWRGZVZSOLNIE-KCYZZUKISA-N
XLogP2.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
[(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-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930702
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[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
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate (CID 11915773) is [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is WBWRGZVZSOLNIE-KCYZZUKISA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-6,9-10,13-15,17H,7-8,11-12H2,1-3H3,(H,21,25)(H,22,24)/t13-,14-,15-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 360.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 11915773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).