4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide

C12H22N4O4S — CID 58003284

IUPAC4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide
SMILESCCCC(=O)NCC(=O)NNC(=O)CCC(=O)NCCS
InChIInChI=1S/C12H22N4O4S/c1-2-3-9(17)14-8-12(20)16-15-11(19)5-4-10(18)13-6-7-21/h21H,2-8H2,1H3,(H,13,18)(H,14,17)(H,15,19)(H,16,20)
InChIKeyYVGWTPCGFNWSAC-UHFFFAOYSA-N
MW318.40 g/mol
LogP-1.12
Rot. Bonds9

About 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide

4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide (PubChem CID 58003284) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide
PubChem CID58003284
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide
SMILESCCCC(=O)NCC(=O)NNC(=O)CCC(=O)NCCS
InChIInChI=1S/C12H22N4O4S/c1-2-3-9(17)14-8-12(20)16-15-11(19)5-4-10(18)13-6-7-21/h21H,2-8H2,1H3,(H,13,18)(H,14,17)(H,15,19)(H,16,20)
InChIKeyYVGWTPCGFNWSAC-UHFFFAOYSA-N
XLogP-1.12
TPSA116.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide?
The IUPAC name of 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide (CID 58003284) is 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide?
The canonical SMILES for 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide is CCCC(=O)NCC(=O)NNC(=O)CCC(=O)NCCS.
What is the InChIKey of 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide?
The InChIKey is YVGWTPCGFNWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-2-3-9(17)14-8-12(20)16-15-11(19)5-4-10(18)13-6-7-21/h21H,2-8H2,1H3,(H,13,18)(H,14,17)(H,15,19)(H,16,20).
What are the key properties of 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide?
4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide has a molecular weight of 318.40 g/mol, XLogP of -1.12, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(butanoylamino)acetyl]hydrazinyl]-4-oxo-N-(2-sulfanylethyl)butanamide is sourced from PubChem (CID 58003284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).