[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C17H28N3O3S+ — CID 8926261

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCCCCNC(=O)NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/p+1/t14-/m1/s1
InChIKeyZMSDXIMDRKVRDY-CQSZACIVSA-O
MW354.50 g/mol
LogP0.94
Rot. Bonds9

About [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8926261) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8926261
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCCCCNC(=O)NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/p+1/t14-/m1/s1
InChIKeyZMSDXIMDRKVRDY-CQSZACIVSA-O
XLogP0.94
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 8926261) is [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is CCCCNC(=O)NC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is ZMSDXIMDRKVRDY-CQSZACIVSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/p+1/t14-/m1/s1.
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 354.50 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8926261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).