azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate

C15H31N3O5S — CID 169424865

IUPACazanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate
SMILESCCC(CC(C)N1CCCC1=O)C(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H28N2O5S.H3N/c1-5-12(9-11(2)17-8-6-7-13(17)18)14(19)16-15(3,4)10-23(20,21)22;/h11-12H,5-10H2,1-4H3,(H,16,19)(H,20,21,22);1H3
InChIKeyCWPURQSECGAHLC-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.23
Rot. Bonds8

About azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate

azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate (PubChem CID 169424865) has the molecular formula C15H31N3O5S and a molecular weight of 365.50 g/mol. Its IUPAC name is azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate
PubChem CID169424865
Molecular FormulaC15H31N3O5S
Molecular Weight365.50 g/mol
Exact Mass365.20
IUPAC Nameazanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate
SMILESCCC(CC(C)N1CCCC1=O)C(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C15H28N2O5S.H3N/c1-5-12(9-11(2)17-8-6-7-13(17)18)14(19)16-15(3,4)10-23(20,21)22;/h11-12H,5-10H2,1-4H3,(H,16,19)(H,20,21,22);1H3
InChIKeyCWPURQSECGAHLC-UHFFFAOYSA-N
XLogP1.23
TPSA143.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide
CID 164708886
(2R)-N-hydroxy-2-(2-oxopyrrolidin-1-yl)butanamide
CID 135817952
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
CID 58611718
CID 58611718
4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid
CID 18724688
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane
CID 158374198
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
2-(2-oxopyrrolidin-1-yl)propanehydrazide
CID 13150926

Frequently Asked Questions

What is the IUPAC name of azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate?
The IUPAC name of azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate (CID 169424865) is azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate?
The canonical SMILES for azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate is CCC(CC(C)N1CCCC1=O)C(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate?
The InChIKey is CWPURQSECGAHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5S.H3N/c1-5-12(9-11(2)17-8-6-7-13(17)18)14(19)16-15(3,4)10-23(20,21)22;/h11-12H,5-10H2,1-4H3,(H,16,19)(H,20,21,22);1H3.
What are the key properties of azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate?
azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate has a molecular weight of 365.50 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 169424865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).