[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C21H30N2O6 — CID 7884391

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C21H30N2O6/c1-13-7-5-6-8-18(13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-16(27-3)11-17(10-15)28-4/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,18+/m0/s1
InChIKeyMJZCZLAEYYDNRB-PMUMKWKESA-N
MW406.48 g/mol
LogP2.06
Rot. Bonds8

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7884391) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7884391
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C21H30N2O6/c1-13-7-5-6-8-18(13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-16(27-3)11-17(10-15)28-4/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,18+/m0/s1
InChIKeyMJZCZLAEYYDNRB-PMUMKWKESA-N
XLogP2.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 42902375
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882218
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662347
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 11938439
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7899467
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7884391) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is MJZCZLAEYYDNRB-PMUMKWKESA-N. The full InChI is InChI=1S/C21H30N2O6/c1-13-7-5-6-8-18(13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-16(27-3)11-17(10-15)28-4/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14+,18+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 406.48 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7884391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).