3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid

C12H21NO4 — CID 55047706

IUPAC3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-17-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZLYMLGPKNJEIIA-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds3

About 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid

3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid (PubChem CID 55047706) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
PubChem CID55047706
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-17-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyZLYMLGPKNJEIIA-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
CID 96507792
(2R)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926722
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014
(2R)-3,3-dimethyl-2-[(3-methyloxolane-2-carbonyl)amino]butanoic acid
CID 103926983
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855942
3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid
CID 65219907
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]oxane-2-carboxamide
CID 79253075
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
CID 103927341
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
CID 104867260
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid (CID 55047706) is 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)C1CCCCO1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid?
The InChIKey is ZLYMLGPKNJEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)13-10(14)8-6-4-5-7-17-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid?
3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 55047706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).