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

C9H17N3O5 — CID 103158580

IUPAC3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C9H17N3O5/c1-10-7(13)5-12-9(16)11-4-6(17-2)3-8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyNXXXEKYULCXDIQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.48
Rot. Bonds7

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

3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (PubChem CID 103158580) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
PubChem CID103158580
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
SMILESCNC(=O)CNC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C9H17N3O5/c1-10-7(13)5-12-9(16)11-4-6(17-2)3-8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyNXXXEKYULCXDIQ-UHFFFAOYSA-N
XLogP-1.48
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-methoxy-4-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]butanoic acid
CID 103158984
4-(3-aminobutanoylamino)-3-methoxybutanoic acid
CID 103156918
3-methoxy-4-[(1-methylcyclopropyl)carbamoylamino]butanoic acid
CID 103159981

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid (CID 103158580) is 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is CNC(=O)CNC(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
The InChIKey is NXXXEKYULCXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-10-7(13)5-12-9(16)11-4-6(17-2)3-8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16).
What are the key properties of 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid?
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 103158580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).