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

C21H30N2O6 — CID 7899467

IUPAC[(2S)-1-[cyclohexyl(methyl)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)C2CCCCC2)c1
InChIInChI=1S/C21H30N2O6/c1-14(21(26)23(2)16-8-6-5-7-9-16)29-19(24)13-22-20(25)15-10-17(27-3)12-18(11-15)28-4/h10-12,14,16H,5-9,13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyBQANPFOMAPXIQD-AWEZNQCLSA-N
MW406.48 g/mol
LogP2.16
Rot. Bonds8

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

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7899467) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7899467
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name[(2S)-1-[cyclohexyl(methyl)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)C2CCCCC2)c1
InChIInChI=1S/C21H30N2O6/c1-14(21(26)23(2)16-8-6-5-7-9-16)29-19(24)13-22-20(25)15-10-17(27-3)12-18(11-15)28-4/h10-12,14,16H,5-9,13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyBQANPFOMAPXIQD-AWEZNQCLSA-N
XLogP2.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884391
N-[(2S)-1-[cyclopentyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 99794728
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
N-[2-[acetyl(cyclohexyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 113052925
N-cyclopentyl-3,5-dimethoxy-N-methylbenzamide
CID 28566540
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884047
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884403
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190728
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882218
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 8521819
(2S)-N-cyclopentyl-2-(3-methoxyphenoxy)-N-methylpropanamide
CID 92683784
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7899467) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)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)C2CCCCC2)c1.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is BQANPFOMAPXIQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14(21(26)23(2)16-8-6-5-7-9-16)29-19(24)13-22-20(25)15-10-17(27-3)12-18(11-15)28-4/h10-12,14,16H,5-9,13H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 406.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7899467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).