2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid

C18H35NO6S — CID 23528087

IUPAC2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C18H35NO6S/c1-8-10-11-25-15(21)16(3,4)12-18(7,9-2)14(20)19-17(5,6)13-26(22,23)24/h8-13H2,1-7H3,(H,19,20)(H,22,23,24)
InChIKeyYNWDIWXIOFDHFV-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.94
Rot. Bonds11

About 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid

2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 23528087) has the molecular formula C18H35NO6S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
PubChem CID23528087
Molecular FormulaC18H35NO6S
Molecular Weight393.55 g/mol
Exact Mass393.22
IUPAC Name2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C18H35NO6S/c1-8-10-11-25-15(21)16(3,4)12-18(7,9-2)14(20)19-17(5,6)13-26(22,23)24/h8-13H2,1-7H3,(H,19,20)(H,22,23,24)
InChIKeyYNWDIWXIOFDHFV-UHFFFAOYSA-N
XLogP2.94
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid (CID 23528087) is 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid is CCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is YNWDIWXIOFDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO6S/c1-8-10-11-25-15(21)16(3,4)12-18(7,9-2)14(20)19-17(5,6)13-26(22,23)24/h8-13H2,1-7H3,(H,19,20)(H,22,23,24).
What are the key properties of 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid?
2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 393.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 23528087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).