2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide

C12H19N3O4S — CID 139516940

IUPAC2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
SMILESCC[C@@H]1CC(=O)N(CCNC(=O)CSCC(N)=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-2-8-5-11(18)15(12(8)19)4-3-14-10(17)7-20-6-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-/m1/s1
InChIKeyDDFOXRVJXQCQGH-MRVPVSSYSA-N
MW301.37 g/mol
LogP-0.89
Rot. Bonds8

About 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide

2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide (PubChem CID 139516940) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
PubChem CID139516940
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
SMILESCC[C@@H]1CC(=O)N(CCNC(=O)CSCC(N)=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-2-8-5-11(18)15(12(8)19)4-3-14-10(17)7-20-6-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-/m1/s1
InChIKeyDDFOXRVJXQCQGH-MRVPVSSYSA-N
XLogP-0.89
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide (CID 139516940) is 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide is CC[C@@H]1CC(=O)N(CCNC(=O)CSCC(N)=O)C1=O.
What is the InChIKey of 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is DDFOXRVJXQCQGH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-8-5-11(18)15(12(8)19)4-3-14-10(17)7-20-6-9(13)16/h8H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-/m1/s1.
What are the key properties of 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide?
2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 301.37 g/mol, XLogP of -0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3R)-3-ethyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 139516940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).