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

C8H14N2O5 — CID 61182850

IUPAC3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOC(=O)CNC(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(3-6(11)12)10-8(14)9-4-7(13)15-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,14)
InChIKeyWNMJEDKGIMNYQL-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.68
Rot. Bonds5

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

3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (PubChem CID 61182850) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
PubChem CID61182850
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
SMILESCOC(=O)CNC(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-5(3-6(11)12)10-8(14)9-4-7(13)15-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,14)
InChIKeyWNMJEDKGIMNYQL-UHFFFAOYSA-N
XLogP-0.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 114283963
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244224
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid (CID 61182850) is 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is COC(=O)CNC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
The InChIKey is WNMJEDKGIMNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-5(3-6(11)12)10-8(14)9-4-7(13)15-2/h5H,3-4H2,1-2H3,(H,11,12)(H2,9,10,14).
What are the key properties of 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid?
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid has a molecular weight of 218.21 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61182850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).