4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid

C11H19N3O5 — CID 115440356

IUPAC4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(NC(=O)NCC1(C(=O)O)CCOCC1)C(N)=O
InChIInChI=1S/C11H19N3O5/c1-7(8(12)15)14-10(18)13-6-11(9(16)17)2-4-19-5-3-11/h7H,2-6H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyDIXYEJNCOGVKDM-UHFFFAOYSA-N
MW273.29 g/mol
LogP-0.96
Rot. Bonds5

About 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid

4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440356) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440356
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(NC(=O)NCC1(C(=O)O)CCOCC1)C(N)=O
InChIInChI=1S/C11H19N3O5/c1-7(8(12)15)14-10(18)13-6-11(9(16)17)2-4-19-5-3-11/h7H,2-6H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyDIXYEJNCOGVKDM-UHFFFAOYSA-N
XLogP-0.96
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440287
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
1-[[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443019
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440356) is 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid is CC(NC(=O)NCC1(C(=O)O)CCOCC1)C(N)=O.
What is the InChIKey of 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is DIXYEJNCOGVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-7(8(12)15)14-10(18)13-6-11(9(16)17)2-4-19-5-3-11/h7H,2-6H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).