N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C13H21N3O5S — CID 58747549

IUPACN-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCSC1CC(=O)N(CCC(=O)NCCOCCC(N)=O)C1=O
InChIInChI=1S/C13H21N3O5S/c1-22-9-8-12(19)16(13(9)20)5-2-11(18)15-4-7-21-6-3-10(14)17/h9H,2-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyXUIHBOSSJGNSSZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP-1.12
Rot. Bonds10

About N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 58747549) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID58747549
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCSC1CC(=O)N(CCC(=O)NCCOCCC(N)=O)C1=O
InChIInChI=1S/C13H21N3O5S/c1-22-9-8-12(19)16(13(9)20)5-2-11(18)15-4-7-21-6-3-10(14)17/h9H,2-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyXUIHBOSSJGNSSZ-UHFFFAOYSA-N
XLogP-1.12
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 58747549) is N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CSC1CC(=O)N(CCC(=O)NCCOCCC(N)=O)C1=O.
What is the InChIKey of N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is XUIHBOSSJGNSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-22-9-8-12(19)16(13(9)20)5-2-11(18)15-4-7-21-6-3-10(14)17/h9H,2-8H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 331.39 g/mol, XLogP of -1.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropoxy)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 58747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).