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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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).