N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C16H28N2O4S — CID 58051574

IUPACN-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCC(C)COCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C16H28N2O4S/c1-4-12(2)11-22-9-5-7-17-14(19)6-8-18-15(20)10-13(23-3)16(18)21/h12-13H,4-11H2,1-3H3,(H,17,19)
InChIKeyVBFPBTUMEUBONA-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.44
Rot. Bonds11

About N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 58051574) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID58051574
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC NameN-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCC(C)COCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C16H28N2O4S/c1-4-12(2)11-22-9-5-7-17-14(19)6-8-18-15(20)10-13(23-3)16(18)21/h12-13H,4-11H2,1-3H3,(H,17,19)
InChIKeyVBFPBTUMEUBONA-UHFFFAOYSA-N
XLogP1.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 58051574) is N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCC(C)COCCCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is VBFPBTUMEUBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-4-12(2)11-22-9-5-7-17-14(19)6-8-18-15(20)10-13(23-3)16(18)21/h12-13H,4-11H2,1-3H3,(H,17,19).
What are the key properties of N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 344.48 g/mol, XLogP of 1.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbutoxy)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 58051574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).