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

C9H16N2O6 — CID 55076531

IUPAC4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCC(=O)OC)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-16-4-3-6(8(13)14)11-9(15)10-5-7(12)17-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyKBTAMJAXHKFNKN-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.05
Rot. Bonds7

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

4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (PubChem CID 55076531) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
PubChem CID55076531
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCC(=O)OC)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-16-4-3-6(8(13)14)11-9(15)10-5-7(12)17-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyKBTAMJAXHKFNKN-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

2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 115356685
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 62480257
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (CID 55076531) is 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is COCCC(NC(=O)NCC(=O)OC)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The InChIKey is KBTAMJAXHKFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-16-4-3-6(8(13)14)11-9(15)10-5-7(12)17-2/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
4-methoxy-2-[(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 4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 55076531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).