4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid

C12H22N2O5 — CID 104763802

IUPAC4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
SMILESCC(C)OCCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O5/c1-9(2)19-8-5-13-11(17)14-12(10(15)16)3-6-18-7-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGMATWUSIJVILSI-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.34
Rot. Bonds6

About 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid

4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 104763802) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID104763802
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
SMILESCC(C)OCCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O5/c1-9(2)19-8-5-13-11(17)14-12(10(15)16)3-6-18-7-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGMATWUSIJVILSI-UHFFFAOYSA-N
XLogP0.34
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.34
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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Related Compounds

4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293086
4-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419
4-(2-pyrrolidin-1-ylpropylcarbamoylamino)oxane-4-carboxylic acid
CID 115293317
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293281
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
4-(2-cyclohexylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292915
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid (CID 104763802) is 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid is CC(C)OCCNC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is GMATWUSIJVILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-9(2)19-8-5-13-11(17)14-12(10(15)16)3-6-18-7-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid?
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 104763802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).