3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid

C14H26N2O4 — CID 125151081

IUPAC3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](C(=O)NCCC(=O)O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H26N2O4/c1-9(2)13(14(19)15-6-5-12(17)18)16-7-10(3)20-11(4)8-16/h9-11,13H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyHQZMNIJYSIZXDC-WZRBSPASSA-N
MW286.37 g/mol
LogP0.71
Rot. Bonds6

About 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid

3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 125151081) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
PubChem CID125151081
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](C(=O)NCCC(=O)O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H26N2O4/c1-9(2)13(14(19)15-6-5-12(17)18)16-7-10(3)20-11(4)8-16/h9-11,13H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyHQZMNIJYSIZXDC-WZRBSPASSA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]amino]propanoic acid
CID 119348720
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
CID 94822505
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide
CID 98728472
2-(2,6-dimethylmorpholin-4-yl)-3-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]butanamide
CID 60613958
4-[[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 125148753
(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514829
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514832
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 98750563
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 100842764
2-(2,6-dimethylmorpholin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 110001912
3-[[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]amino]propanoic acid
CID 43466609
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide
CID 95977214

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid (CID 125151081) is 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@@H](C(=O)NCCC(=O)O)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is HQZMNIJYSIZXDC-WZRBSPASSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(2)13(14(19)15-6-5-12(17)18)16-7-10(3)20-11(4)8-16/h9-11,13H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,11-,13+/m1/s1.
What are the key properties of 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid?
3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 125151081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).