3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid

C12H22N2O4 — CID 18918041

IUPAC3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)CCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)11(12(16)17)13-10(15)3-4-14-5-7-18-8-6-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNKQHETZUJJKZNP-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.07
Rot. Bonds6

About 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid

3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid (PubChem CID 18918041) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid
PubChem CID18918041
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)CCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)11(12(16)17)13-10(15)3-4-14-5-7-18-8-6-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNKQHETZUJJKZNP-UHFFFAOYSA-N
XLogP-0.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Einecs 298-775-5
CID 44145960
(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
CID 101260193
(2S)-2-[[(2R)-2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-methylbutanoic acid
CID 101260194
3-Methyl-3-(morpholin-4-yl)-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 165931643
methyl (2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoate
CID 940643
N-Morpholinocarbonyl-(L)-valine
CID 946737
Methyl 3-methyl-2-(morpholine-4-carbonylamino)butanoate
CID 3702933
3-Methyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 4541394
3-Methyl-2-(morpholine-4-carbonylamino)butanoic acid
CID 5239398
(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoic acid
CID 9970570
methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate
CID 10039745
N-(3-aminopropyl)-N-(methoxycarbonyl)-L-valine
CID 11687285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid (CID 18918041) is 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid is CC(C)C(NC(=O)CCN1CCOCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid?
The InChIKey is NKQHETZUJJKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)11(12(16)17)13-10(15)3-4-14-5-7-18-8-6-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid?
3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-morpholin-4-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 18918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).