4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid

C12H21N3O5 — CID 115440343

IUPAC4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-13-9(16)7-15(2)11(19)14-8-12(10(17)18)3-5-20-6-4-12/h3-8H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyPEPAYDYWDHFZKN-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.74
Rot. Bonds5

About 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440343) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115440343
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c1-13-9(16)7-15(2)11(19)14-8-12(10(17)18)3-5-20-6-4-12/h3-8H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyPEPAYDYWDHFZKN-UHFFFAOYSA-N
XLogP-0.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2,2-Difluoroethyl(methyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 113502839
4-[[[2-(2,2,2-Trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115439942
4-[[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440382
4-[[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440463
4-[(3,3,3-Trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440524
4-[[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440590
4-[(2,2-Difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440628
4-[(4,4,4-Trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115521275
(2S)-2-amino-3-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 67154214
2-Amino-3-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 67154216
2-Methyl-3-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 55226851
3-[[Methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 63705894

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid (CID 115440343) is 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid is CNC(=O)CN(C)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is PEPAYDYWDHFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-13-9(16)7-15(2)11(19)14-8-12(10(17)18)3-5-20-6-4-12/h3-8H2,1-2H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).