4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid

C11H21N3O4 — CID 115440501

IUPAC4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESNCCCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H21N3O4/c12-4-1-5-13-10(17)14-8-11(9(15)16)2-6-18-7-3-11/h1-8,12H2,(H,15,16)(H2,13,14,17)
InChIKeyFUGOTBHHNGFNGM-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.48
Rot. Bonds6

About 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440501) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440501
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESNCCCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H21N3O4/c12-4-1-5-13-10(17)14-8-11(9(15)16)2-6-18-7-3-11/h1-8,12H2,(H,15,16)(H2,13,14,17)
InChIKeyFUGOTBHHNGFNGM-UHFFFAOYSA-N
XLogP-0.48
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
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-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440421
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113327941

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440501) is 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid is NCCCNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is FUGOTBHHNGFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c12-4-1-5-13-10(17)14-8-11(9(15)16)2-6-18-7-3-11/h1-8,12H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).