4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C10H15N3O6S — CID 87927457

IUPAC4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C10H15N3O6S/c1-13(6-11)10(17)7(5-20(2,18)19)12-8(14)3-4-9(15)16/h7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyCDFZWMVZSCYLGO-UHFFFAOYSA-N
MW305.31 g/mol
LogP-1.68
Rot. Bonds7

About 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927457) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927457
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C10H15N3O6S/c1-13(6-11)10(17)7(5-20(2,18)19)12-8(14)3-4-9(15)16/h7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyCDFZWMVZSCYLGO-UHFFFAOYSA-N
XLogP-1.68
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid 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-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927457) is 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CDFZWMVZSCYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-13(6-11)10(17)7(5-20(2,18)19)12-8(14)3-4-9(15)16/h7H,3-5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 305.31 g/mol, XLogP of -1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).