4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid

C11H18N2O5 — CID 28746213

IUPAC4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)NC(=O)CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C11H18N2O5/c1-7-5-13(6-8(2)18-7)11(17)12-9(14)3-4-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,12,14,17)/t7-,8+
InChIKeyQFDCCRSBTHUDCM-OCAPTIKFSA-N
MW258.27 g/mol
LogP0.20
Rot. Bonds3

About 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid

4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 28746213) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID28746213
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)NC(=O)CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C11H18N2O5/c1-7-5-13(6-8(2)18-7)11(17)12-9(14)3-4-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,12,14,17)/t7-,8+
InChIKeyQFDCCRSBTHUDCM-OCAPTIKFSA-N
XLogP0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid (CID 28746213) is 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid is C[C@@H]1CN(C(=O)NC(=O)CCC(=O)O)C[C@H](C)O1.
What is the InChIKey of 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is QFDCCRSBTHUDCM-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7-5-13(6-8(2)18-7)11(17)12-9(14)3-4-10(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,12,14,17)/t7-,8+.
What are the key properties of 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid?
4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 28746213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).