[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H28N2O7 — CID 8611579

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C20H28N2O7/c1-12-7-5-6-8-14(12)21-20(25)22-16(23)11-29-19(24)13-9-10-15(26-2)18(28-4)17(13)27-3/h9-10,12,14H,5-8,11H2,1-4H3,(H2,21,22,23,25)/t12-,14-/m0/s1
InChIKeyFCQRNSSYFNJWKL-JSGCOSHPSA-N
MW408.45 g/mol
LogP2.27
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8611579) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID8611579
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1OC
InChIInChI=1S/C20H28N2O7/c1-12-7-5-6-8-14(12)21-20(25)22-16(23)11-29-19(24)13-9-10-15(26-2)18(28-4)17(13)27-3/h9-10,12,14H,5-8,11H2,1-4H3,(H2,21,22,23,25)/t12-,14-/m0/s1
InChIKeyFCQRNSSYFNJWKL-JSGCOSHPSA-N
XLogP2.27
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681472
2,3,4-trimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 8023831
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596658
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126089
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987406
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 8611579) is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1OC.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is FCQRNSSYFNJWKL-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-12-7-5-6-8-14(12)21-20(25)22-16(23)11-29-19(24)13-9-10-15(26-2)18(28-4)17(13)27-3/h9-10,12,14H,5-8,11H2,1-4H3,(H2,21,22,23,25)/t12-,14-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 408.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8611579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).