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

C11H17N3O6S — CID 87927231

IUPAC4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O6S/c1-3-14(7-12)11(18)8(6-21(2,19)20)13-9(15)4-5-10(16)17/h8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXXFPIRAGVJZKDV-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.29
Rot. Bonds8

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

4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927231) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927231
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O6S/c1-3-14(7-12)11(18)8(6-21(2,19)20)13-9(15)4-5-10(16)17/h8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXXFPIRAGVJZKDV-UHFFFAOYSA-N
XLogP-1.29
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927231) is 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XXFPIRAGVJZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-3-14(7-12)11(18)8(6-21(2,19)20)13-9(15)4-5-10(16)17/h8H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).