4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C10H13N3O4S — CID 91332809

IUPAC4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCSCC(NC(=O)C=CC(=O)O)C(=O)N(C)C#N
InChIInChI=1S/C10H13N3O4S/c1-13(6-11)10(17)7(5-18-2)12-8(14)3-4-9(15)16/h3-4,7H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFQNXCNYWVTWAPR-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.59
Rot. Bonds6

About 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 91332809) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID91332809
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCSCC(NC(=O)C=CC(=O)O)C(=O)N(C)C#N
InChIInChI=1S/C10H13N3O4S/c1-13(6-11)10(17)7(5-18-2)12-8(14)3-4-9(15)16/h3-4,7H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyFQNXCNYWVTWAPR-UHFFFAOYSA-N
XLogP-0.59
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.59
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 91332809) is 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CSCC(NC(=O)C=CC(=O)O)C(=O)N(C)C#N.
What is the InChIKey of 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FQNXCNYWVTWAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-13(6-11)10(17)7(5-18-2)12-8(14)3-4-9(15)16/h3-4,7H,5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91332809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).