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

C11H17N3O4S — CID 87927157

IUPAC4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC(NC(=O)CCC(=O)O)C(=O)NCCC#N
InChIInChI=1S/C11H17N3O4S/c1-19-7-8(11(18)13-6-2-5-12)14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyUYCAEMIKVBLJHL-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.27
Rot. Bonds9

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

4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927157) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927157
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC(NC(=O)CCC(=O)O)C(=O)NCCC#N
InChIInChI=1S/C11H17N3O4S/c1-19-7-8(11(18)13-6-2-5-12)14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyUYCAEMIKVBLJHL-UHFFFAOYSA-N
XLogP-0.27
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[1-(2-cyanoethylamino)-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-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927157) is 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCC(NC(=O)CCC(=O)O)C(=O)NCCC#N.
What is the InChIKey of 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UYCAEMIKVBLJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-19-7-8(11(18)13-6-2-5-12)14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 287.34 g/mol, XLogP of -0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).