4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid

C9H15NO3S — CID 146619598

IUPAC4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
SMILESCC(C)C(=O)CNC(=O)CCC(=O)S
InChIInChI=1S/C9H15NO3S/c1-6(2)7(11)5-10-8(12)3-4-9(13)14/h6H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyWCEAGCFMDPWCLM-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.56
Rot. Bonds6

About 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid

4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid (PubChem CID 146619598) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid.

Molecular Properties

Compound Name4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
PubChem CID146619598
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
SMILESCC(C)C(=O)CNC(=O)CCC(=O)S
InChIInChI=1S/C9H15NO3S/c1-6(2)7(11)5-10-8(12)3-4-9(13)14/h6H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyWCEAGCFMDPWCLM-UHFFFAOYSA-N
XLogP0.56
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid with MolForge

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

Launch Full Analysis

Related Compounds

11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
N-(3-methyl-2-oxobutyl)-4-oxo-5-(propan-2-ylamino)pentanamide
CID 157115895
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401
(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
CID 129132634
N-ethyl-N'-(3-methyl-2-oxobutyl)decanediamide
CID 142455288
S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
CID 166897496
(3-methyl-2-oxobutyl)urea
CID 20600814
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
CID 178008594
1-(1-hydroxyethenylamino)-3-methylbutan-2-one
CID 178093816
6-methyl-N-(3-methyl-2-oxobutyl)octanamide;propan-1-amine
CID 144918108
(2S)-3-methyl-2-(methylamino)-N-(3-methyl-2-oxobutyl)butanamide
CID 169195729

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid?
The IUPAC name of 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid (CID 146619598) is 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid.
What is the SMILES notation for 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid?
The canonical SMILES for 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid is CC(C)C(=O)CNC(=O)CCC(=O)S.
What is the InChIKey of 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid?
The InChIKey is WCEAGCFMDPWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(2)7(11)5-10-8(12)3-4-9(13)14/h6H,3-5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid?
4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid has a molecular weight of 217.29 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid is sourced from PubChem (CID 146619598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).