4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid

C13H23N3O5 — CID 115440363

IUPAC4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCCCNC(=O)CNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H23N3O5/c1-2-5-14-10(17)8-15-12(20)16-9-13(11(18)19)3-6-21-7-4-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyJEDDMDOSFGGPQL-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.31
Rot. Bonds7

About 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid

4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440363) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440363
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCCCNC(=O)CNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H23N3O5/c1-2-5-14-10(17)8-15-12(20)16-9-13(11(18)19)3-6-21-7-4-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyJEDDMDOSFGGPQL-UHFFFAOYSA-N
XLogP-0.31
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
N-propyl-2-(propylcarbamoylamino)acetamide
CID 115571904
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440363) is 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid is CCCNC(=O)CNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is JEDDMDOSFGGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-2-5-14-10(17)8-15-12(20)16-9-13(11(18)19)3-6-21-7-4-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).