3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid

C9H16N2O6 — CID 103158259

IUPAC3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOC(=O)CNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C9H16N2O6/c1-16-6(3-7(12)13)4-10-9(15)11-5-8(14)17-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15)
InChIKeyBXVJMBRMHNAROB-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.05
Rot. Bonds7

About 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid

3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (PubChem CID 103158259) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
PubChem CID103158259
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOC(=O)CNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C9H16N2O6/c1-16-6(3-7(12)13)4-10-9(15)11-5-8(14)17-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15)
InChIKeyBXVJMBRMHNAROB-UHFFFAOYSA-N
XLogP-1.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
3-methoxy-4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]butanoic acid
CID 103159951
3-methoxy-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]butanoic acid
CID 103158193
3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 103159952
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
3-methoxy-4-[(1-methylcyclopropyl)carbamoylamino]butanoic acid
CID 103159981
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004522

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (CID 103158259) is 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is COC(=O)CNC(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The InChIKey is BXVJMBRMHNAROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-16-6(3-7(12)13)4-10-9(15)11-5-8(14)17-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,15).
What are the key properties of 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid has a molecular weight of 248.23 g/mol, XLogP of -1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103158259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).