2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate

C8H15NO5S — CID 140572936

IUPAC2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
SMILESC=C(CCC)C(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C8H15NO5S/c1-3-4-7(2)8(10)9-5-6-14-15(11,12)13/h2-6H2,1H3,(H,9,10)(H,11,12,13)
InChIKeySAWIMLUARHXAOF-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.28
Rot. Bonds7

About 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate

2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate (PubChem CID 140572936) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
PubChem CID140572936
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
SMILESC=C(CCC)C(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C8H15NO5S/c1-3-4-7(2)8(10)9-5-6-14-15(11,12)13/h2-6H2,1H3,(H,9,10)(H,11,12,13)
InChIKeySAWIMLUARHXAOF-UHFFFAOYSA-N
XLogP0.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(decanoylamino)ethyl hydrogen sulfate
CID 13257981
CID 170842909
CID 170842909
2-(carbamoylamino)ethyl hydrogen sulfate
CID 174347909
2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 165390328
2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate
CID 138609312
3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate
CID 122611112
[4-(decylamino)-4-oxobutyl] hydrogen sulfate
CID 10881849
N-hydroxy-2-methylidenepentanamide
CID 22256183
N-ethyl-2-methylidenehexanamide
CID 140513535
propyl hydrogen sulfate;hydrate
CID 88639002
azane;N-methyl-2-methylidenepentanamide
CID 174850650

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate?
The IUPAC name of 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate (CID 140572936) is 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate?
The canonical SMILES for 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate is C=C(CCC)C(=O)NCCOS(=O)(=O)O.
What is the InChIKey of 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate?
The InChIKey is SAWIMLUARHXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-3-4-7(2)8(10)9-5-6-14-15(11,12)13/h2-6H2,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate?
2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate has a molecular weight of 237.28 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate is sourced from PubChem (CID 140572936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).