4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid

C11H23NO4S2 — CID 135259379

IUPAC4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid
SMILESCCSCCC(C(=O)NCCC(C)C)S(=O)(=O)O
InChIInChI=1S/C11H23NO4S2/c1-4-17-8-6-10(18(14,15)16)11(13)12-7-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeySNGPRVVLUFIUAP-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.55
Rot. Bonds9

About 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid

4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid (PubChem CID 135259379) has the molecular formula C11H23NO4S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid
PubChem CID135259379
Molecular FormulaC11H23NO4S2
Molecular Weight297.44 g/mol
Exact Mass297.11
IUPAC Name4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid
SMILESCCSCCC(C(=O)NCCC(C)C)S(=O)(=O)O
InChIInChI=1S/C11H23NO4S2/c1-4-17-8-6-10(18(14,15)16)11(13)12-7-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeySNGPRVVLUFIUAP-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid?
The IUPAC name of 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid (CID 135259379) is 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid is CCSCCC(C(=O)NCCC(C)C)S(=O)(=O)O.
What is the InChIKey of 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid?
The InChIKey is SNGPRVVLUFIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S2/c1-4-17-8-6-10(18(14,15)16)11(13)12-7-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid?
4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid has a molecular weight of 297.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(3-methylbutylamino)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 135259379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).