3-amino-3-methyl-4-thiophen-2-ylbutanoic acid

C9H13NO2S — CID 83531714

IUPAC3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
SMILESCC(N)(CC(=O)O)Cc1cccs1
InChIInChI=1S/C9H13NO2S/c1-9(10,6-8(11)12)5-7-3-2-4-13-7/h2-4H,5-6,10H2,1H3,(H,11,12)
InChIKeyOOXFIXDLIMRGDK-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.48
Rot. Bonds4

About 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid

3-amino-3-methyl-4-thiophen-2-ylbutanoic acid (PubChem CID 83531714) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
PubChem CID83531714
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
SMILESCC(N)(CC(=O)O)Cc1cccs1
InChIInChI=1S/C9H13NO2S/c1-9(10,6-8(11)12)5-7-3-2-4-13-7/h2-4H,5-6,10H2,1H3,(H,11,12)
InChIKeyOOXFIXDLIMRGDK-UHFFFAOYSA-N
XLogP1.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 174290905
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 62934552
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
2,2-dimethyl-3-thiophen-2-ylpropanethioamide
CID 174989051
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 64699675
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid (CID 83531714) is 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid is CC(N)(CC(=O)O)Cc1cccs1.
What is the InChIKey of 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid?
The InChIKey is OOXFIXDLIMRGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(10,6-8(11)12)5-7-3-2-4-13-7/h2-4H,5-6,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid?
3-amino-3-methyl-4-thiophen-2-ylbutanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 83531714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).