2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid

C15H25N3O6S — CID 118017222

IUPAC2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C15H25N3O6S/c1-2-6-24-7-4-17-12(19)3-5-18-13(20)8-11(14(18)21)25-9-10(16)15(22)23/h10-11H,2-9,16H2,1H3,(H,17,19)(H,22,23)
InChIKeyPJTHMYKMRWWLEO-UHFFFAOYSA-N
MW375.45 g/mol
LogP-0.81
Rot. Bonds12

About 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid

2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 118017222) has the molecular formula C15H25N3O6S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID118017222
Molecular FormulaC15H25N3O6S
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C15H25N3O6S/c1-2-6-24-7-4-17-12(19)3-5-18-13(20)8-11(14(18)21)25-9-10(16)15(22)23/h10-11H,2-9,16H2,1H3,(H,17,19)(H,22,23)
InChIKeyPJTHMYKMRWWLEO-UHFFFAOYSA-N
XLogP-0.81
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-[3-[2-[2-[3-[2-(3-aminopropanoylamino)ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017250
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 138510760
2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 134534901
2-amino-3-[2,5-dioxo-1-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 138630639
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
(Z)-3-[[1-carboxy-2-[1-[3-[2-[2-[3-(cyclobutylamino)-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoyl]-5-(cyclobutylamino)-5-oxopent-3-enoic acid
CID 138640916
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
3-[2-[2-(ethylamino)ethoxy]ethoxy]-N-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]propanamide
CID 90126300
methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate
CID 157225926
methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 118017222) is 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid is CCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is PJTHMYKMRWWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O6S/c1-2-6-24-7-4-17-12(19)3-5-18-13(20)8-11(14(18)21)25-9-10(16)15(22)23/h10-11H,2-9,16H2,1H3,(H,17,19)(H,22,23).
What are the key properties of 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of -0.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 118017222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).