3-amino-3-(5-methylthiophen-2-yl)butanoic acid

C9H13NO2S — CID 55271157

IUPAC3-amino-3-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc(C(C)(N)CC(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-6-3-4-7(13-6)9(2,10)5-8(11)12/h3-4H,5,10H2,1-2H3,(H,11,12)
InChIKeyCEHSLKINJXGTMR-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.71
Rot. Bonds3

About 3-amino-3-(5-methylthiophen-2-yl)butanoic acid

3-amino-3-(5-methylthiophen-2-yl)butanoic acid (PubChem CID 55271157) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-amino-3-(5-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-methylthiophen-2-yl)butanoic acid
PubChem CID55271157
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-amino-3-(5-methylthiophen-2-yl)butanoic acid
SMILESCc1ccc(C(C)(N)CC(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-6-3-4-7(13-6)9(2,10)5-8(11)12/h3-4H,5,10H2,1-2H3,(H,11,12)
InChIKeyCEHSLKINJXGTMR-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 3-amino-3-(5-methylthiophen-2-yl)butanoic acid (CID 55271157) is 3-amino-3-(5-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(5-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(5-methylthiophen-2-yl)butanoic acid is Cc1ccc(C(C)(N)CC(=O)O)s1.
What is the InChIKey of 3-amino-3-(5-methylthiophen-2-yl)butanoic acid?
The InChIKey is CEHSLKINJXGTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-3-4-7(13-6)9(2,10)5-8(11)12/h3-4H,5,10H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-3-(5-methylthiophen-2-yl)butanoic acid?
3-amino-3-(5-methylthiophen-2-yl)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 55271157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).