3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid

C18H30N2O5S — CID 70611816

IUPAC3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCC1C(=O)NC(=O)N1CCCC1CCCC(O)C1
InChIInChI=1S/C18H30N2O5S/c21-14-6-1-4-13(12-14)5-2-9-20-15(17(24)19-18(20)25)7-3-10-26-11-8-16(22)23/h13-15,21H,1-12H2,(H,22,23)(H,19,24,25)
InChIKeyHYTLKFJAMPZZEV-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.23
Rot. Bonds11

About 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid

3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid (PubChem CID 70611816) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid
PubChem CID70611816
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCC1C(=O)NC(=O)N1CCCC1CCCC(O)C1
InChIInChI=1S/C18H30N2O5S/c21-14-6-1-4-13(12-14)5-2-9-20-15(17(24)19-18(20)25)7-3-10-26-11-8-16(22)23/h13-15,21H,1-12H2,(H,22,23)(H,19,24,25)
InChIKeyHYTLKFJAMPZZEV-UHFFFAOYSA-N
XLogP2.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid (CID 70611816) is 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid is O=C(O)CCSCCCC1C(=O)NC(=O)N1CCCC1CCCC(O)C1.
What is the InChIKey of 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid?
The InChIKey is HYTLKFJAMPZZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c21-14-6-1-4-13(12-14)5-2-9-20-15(17(24)19-18(20)25)7-3-10-26-11-8-16(22)23/h13-15,21H,1-12H2,(H,22,23)(H,19,24,25).
What are the key properties of 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid?
3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid has a molecular weight of 386.51 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(3-hydroxycyclohexyl)propyl]-2,5-dioxoimidazolidin-4-yl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 70611816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).