3-methyl-2-(oxane-3-carbonylamino)butanoic acid

C11H19NO4 — CID 62758810

IUPAC3-methyl-2-(oxane-3-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)9(11(14)15)12-10(13)8-4-3-5-16-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOWGTWKPEZGBFQT-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.64
Rot. Bonds4

About 3-methyl-2-(oxane-3-carbonylamino)butanoic acid

3-methyl-2-(oxane-3-carbonylamino)butanoic acid (PubChem CID 62758810) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-2-(oxane-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(oxane-3-carbonylamino)butanoic acid
PubChem CID62758810
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-methyl-2-(oxane-3-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)9(11(14)15)12-10(13)8-4-3-5-16-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOWGTWKPEZGBFQT-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62759763
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
N-[(2S)-1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]oxane-3-carboxamide
CID 122151854
3-(oxane-3-carbonylamino)butanoic acid
CID 62759193
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
N-[(2R)-1-aminopropan-2-yl]oxane-3-carboxamide
CID 104873146
(3R)-N-(2,4-dimethylpentan-3-yl)oxolane-3-carboxamide
CID 169193374
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
2-methoxy-3-(oxane-3-carbonylamino)propanoic acid
CID 106107266
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxane-3-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(oxane-3-carbonylamino)butanoic acid (CID 62758810) is 3-methyl-2-(oxane-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(oxane-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(oxane-3-carbonylamino)butanoic acid is CC(C)C(NC(=O)C1CCCOC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(oxane-3-carbonylamino)butanoic acid?
The InChIKey is OWGTWKPEZGBFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)9(11(14)15)12-10(13)8-4-3-5-16-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-(oxane-3-carbonylamino)butanoic acid?
3-methyl-2-(oxane-3-carbonylamino)butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxane-3-carbonylamino)butanoic acid is sourced from PubChem (CID 62758810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).