4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid

C12H21N3O5 — CID 115440480

IUPAC4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCNC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-13-9(16)2-5-14-11(19)15-8-12(10(17)18)3-6-20-7-4-12/h2-8H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyOWCHBDZLYUNYMS-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.70
Rot. Bonds6

About 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid

4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440480) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440480
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCNC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-13-9(16)2-5-14-11(19)15-8-12(10(17)18)3-6-20-7-4-12/h2-8H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyOWCHBDZLYUNYMS-UHFFFAOYSA-N
XLogP-0.70
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440343
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
1-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451266
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440480) is 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid is CNC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is OWCHBDZLYUNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-13-9(16)2-5-14-11(19)15-8-12(10(17)18)3-6-20-7-4-12/h2-8H2,1H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).