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

C11H17N3O4S — CID 87927154

IUPAC4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-3-14(7-12)11(18)8(6-19-2)13-9(15)4-5-10(16)17/h8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyAUXJCCHZGVLNPB-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.03
Rot. Bonds8

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

4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927154) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927154
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-3-14(7-12)11(18)8(6-19-2)13-9(15)4-5-10(16)17/h8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyAUXJCCHZGVLNPB-UHFFFAOYSA-N
XLogP0.03
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-Succinyl Methionine
CID 448581
Methionylasparagine
CID 333467
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Trimethionine
CID 3082062
Methionyl-Aspartate
CID 17900030
Asn-Met
CID 18218183
Asp-Met
CID 21488123
L-alpha-aspartyl-L-methionine
CID 9856584
H-D-Met-Met-Met-OH
CID 40496728
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)-4-(methylthio)butanamido)-4-oxobutanoic acid
CID 46882207
Met-Asp
CID 7009610

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927154) is 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCN(C#N)C(=O)C(CSC)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AUXJCCHZGVLNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-14(7-12)11(18)8(6-19-2)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-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).