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

C21H30N2O5 — CID 11926076

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C21H30N2O5/c1-13-8-7-10-17(14(13)2)23-20(25)15(3)28-19(24)12-22-21(26)16-9-5-6-11-18(16)27-4/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,15+,17-/m0/s1
InChIKeySKMSSUXTVZFYDS-HWMZRRJGSA-N
MW390.48 g/mol
LogP2.30
Rot. Bonds7

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

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 11926076) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID11926076
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C21H30N2O5/c1-13-8-7-10-17(14(13)2)23-20(25)15(3)28-19(24)12-22-21(26)16-9-5-6-11-18(16)27-4/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,15+,17-/m0/s1
InChIKeySKMSSUXTVZFYDS-HWMZRRJGSA-N
XLogP2.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 112772360
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-carbamoylphenoxy)acetate
CID 11924556
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735948
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 40674066
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (CID 11926076) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is SKMSSUXTVZFYDS-HWMZRRJGSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13-8-7-10-17(14(13)2)23-20(25)15(3)28-19(24)12-22-21(26)16-9-5-6-11-18(16)27-4/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,15+,17-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 390.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 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-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 11926076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).