4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide

C12H19N3O4S — CID 57307586

IUPAC4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@H](C=O)CCSC)C(=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-3-14-5-6-15(11(18)10(14)17)12(19)13-9(8-16)4-7-20-2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m0/s1
InChIKeyYIQRYFQLMAQTFP-VIFPVBQESA-N
MW301.37 g/mol
LogP-0.29
Rot. Bonds6

About 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 57307586) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID57307586
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@H](C=O)CCSC)C(=O)C1=O
InChIInChI=1S/C12H19N3O4S/c1-3-14-5-6-15(11(18)10(14)17)12(19)13-9(8-16)4-7-20-2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m0/s1
InChIKeyYIQRYFQLMAQTFP-VIFPVBQESA-N
XLogP-0.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide (CID 57307586) is 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@H](C=O)CCSC)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is YIQRYFQLMAQTFP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-5-6-15(11(18)10(14)17)12(19)13-9(8-16)4-7-20-2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m0/s1.
What are the key properties of 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 57307586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).