2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate

C20H33NO8S — CID 142436112

IUPAC2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate
SMILESCCCC(CC)C(=O)OCOC(=O)SCCNC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C20H33NO8S/c1-3-8-15(4-2)17(22)27-14-29-20(25)30-12-11-21-19(24)28-13-26-18(23)16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,21,24)
InChIKeyPSJWOPQYSOKPIJ-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.99
Rot. Bonds12

About 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate

2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate (PubChem CID 142436112) has the molecular formula C20H33NO8S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate
PubChem CID142436112
Molecular FormulaC20H33NO8S
Molecular Weight447.55 g/mol
Exact Mass447.19
IUPAC Name2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate
SMILESCCCC(CC)C(=O)OCOC(=O)SCCNC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C20H33NO8S/c1-3-8-15(4-2)17(22)27-14-29-20(25)30-12-11-21-19(24)28-13-26-18(23)16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,21,24)
InChIKeyPSJWOPQYSOKPIJ-UHFFFAOYSA-N
XLogP3.99
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate
CID 126713758
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 137456354
3-(propylamino)propyl cyclohexanecarboxylate
CID 82532737
ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate
CID 86601879
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate
CID 139935510
3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 157372433
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate?
The IUPAC name of 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate (CID 142436112) is 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate?
The canonical SMILES for 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate is CCCC(CC)C(=O)OCOC(=O)SCCNC(=O)OCOC(=O)C1CCCCC1.
What is the InChIKey of 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate?
The InChIKey is PSJWOPQYSOKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO8S/c1-3-8-15(4-2)17(22)27-14-29-20(25)30-12-11-21-19(24)28-13-26-18(23)16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,21,24).
What are the key properties of 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate?
2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 142436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).