2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid

C10H15NO3S — CID 174290905

IUPAC2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(Cc1cccs1)C(ON)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,8(14-11)9(12)13)6-7-4-3-5-15-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)
InChIKeyPVKGSDTUJHUKSP-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.66
Rot. Bonds5

About 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid

2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid (PubChem CID 174290905) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid
PubChem CID174290905
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(Cc1cccs1)C(ON)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,8(14-11)9(12)13)6-7-4-3-5-15-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)
InChIKeyPVKGSDTUJHUKSP-UHFFFAOYSA-N
XLogP1.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
CID 83531714
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
ethyl 2-(thionin-2-yl)acetate
CID 174897632
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
CID 106675991
2,2-dimethyl-3-thiophen-2-ylpropanethioamide
CID 174989051
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid (CID 174290905) is 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid is CC(C)(Cc1cccs1)C(ON)C(=O)O.
What is the InChIKey of 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid?
The InChIKey is PVKGSDTUJHUKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(2,8(14-11)9(12)13)6-7-4-3-5-15-7/h3-5,8H,6,11H2,1-2H3,(H,12,13).
What are the key properties of 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid?
2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 174290905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).