[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C21H30N2O7 — CID 8013712

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O7/c1-13(20(25)23-21(26)22-15-8-6-5-7-9-15)30-18(24)12-14-10-16(27-2)19(29-4)17(11-14)28-3/h10-11,13,15H,5-9,12H2,1-4H3,(H2,22,23,25,26)/t13-/m1/s1
InChIKeyZCLWTZWQPCRCFW-CYBMUJFWSA-N
MW422.48 g/mol
LogP2.35
Rot. Bonds8

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013712) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013712
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H30N2O7/c1-13(20(25)23-21(26)22-15-8-6-5-7-9-15)30-18(24)12-14-10-16(27-2)19(29-4)17(11-14)28-3/h10-11,13,15H,5-9,12H2,1-4H3,(H2,22,23,25,26)/t13-/m1/s1
InChIKeyZCLWTZWQPCRCFW-CYBMUJFWSA-N
XLogP2.35
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 7840127
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874780
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019249
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063212
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 40692975
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018744
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667306
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667346
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 42900696

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013712) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ZCLWTZWQPCRCFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-13(20(25)23-21(26)22-15-8-6-5-7-9-15)30-18(24)12-14-10-16(27-2)19(29-4)17(11-14)28-3/h10-11,13,15H,5-9,12H2,1-4H3,(H2,22,23,25,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 422.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).