4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid

C13H24N2O5 — CID 82943940

IUPAC4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
SMILESCCCOCCCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O5/c1-2-7-19-8-3-6-14-12(18)15-13(11(16)17)4-9-20-10-5-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUKJKRZHKSDHFDQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.74
Rot. Bonds8

About 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid

4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 82943940) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID82943940
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
SMILESCCCOCCCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O5/c1-2-7-19-8-3-6-14-12(18)15-13(11(16)17)4-9-20-10-5-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUKJKRZHKSDHFDQ-UHFFFAOYSA-N
XLogP0.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.74
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

1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 82943619
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893471
4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
CID 106528159
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293086
4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
CID 113280130
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855

Frequently Asked Questions

What is the IUPAC name of 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid (CID 82943940) is 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid is CCCOCCCNC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is UKJKRZHKSDHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-2-7-19-8-3-6-14-12(18)15-13(11(16)17)4-9-20-10-5-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid?
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 82943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).