5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide

C11H20N4O4S — CID 166455678

IUPAC5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)/C(SN)=C(/N)CO
InChIInChI=1S/C11H20N4O4S/c1-6(3-4-8(17)10(18)14-2)15-11(19)9(20-13)7(12)5-16/h6,16H,3-5,12-13H2,1-2H3,(H,14,18)(H,15,19)/b9-7-
InChIKeyHUJGGNJHJDRTBS-CLFYSBASSA-N
MW304.37 g/mol
LogP-1.64
Rot. Bonds8

About 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide

5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide (PubChem CID 166455678) has the molecular formula C11H20N4O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide.

Molecular Properties

Compound Name5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide
PubChem CID166455678
Molecular FormulaC11H20N4O4S
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Name5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide
SMILESCNC(=O)C(=O)CCC(C)NC(=O)/C(SN)=C(/N)CO
InChIInChI=1S/C11H20N4O4S/c1-6(3-4-8(17)10(18)14-2)15-11(19)9(20-13)7(12)5-16/h6,16H,3-5,12-13H2,1-2H3,(H,14,18)(H,15,19)/b9-7-
InChIKeyHUJGGNJHJDRTBS-CLFYSBASSA-N
XLogP-1.64
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide?
The IUPAC name of 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide (CID 166455678) is 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide.
What is the SMILES notation for 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide?
The canonical SMILES for 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide is CNC(=O)C(=O)CCC(C)NC(=O)/C(SN)=C(/N)CO.
What is the InChIKey of 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide?
The InChIKey is HUJGGNJHJDRTBS-CLFYSBASSA-N. The full InChI is InChI=1S/C11H20N4O4S/c1-6(3-4-8(17)10(18)14-2)15-11(19)9(20-13)7(12)5-16/h6,16H,3-5,12-13H2,1-2H3,(H,14,18)(H,15,19)/b9-7-.
What are the key properties of 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide?
5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide has a molecular weight of 304.37 g/mol, XLogP of -1.64, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-amino-2-aminosulfanyl-4-hydroxybut-2-enoyl]amino]-N-methyl-2-oxohexanamide is sourced from PubChem (CID 166455678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).