3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid

C13H21NO2S — CID 103244536

IUPAC3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
SMILESCCCC(NC(C(=O)O)C(C)C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-4-6-10(11-7-5-8-17-11)14-12(9(2)3)13(15)16/h5,7-10,12,14H,4,6H2,1-3H3,(H,15,16)
InChIKeyASDYHSXAQQMFOR-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.29
Rot. Bonds7

About 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid

3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid (PubChem CID 103244536) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
PubChem CID103244536
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
SMILESCCCC(NC(C(=O)O)C(C)C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-4-6-10(11-7-5-8-17-11)14-12(9(2)3)13(15)16/h5,7-10,12,14H,4,6H2,1-3H3,(H,15,16)
InChIKeyASDYHSXAQQMFOR-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
ethyl 2-(1-thiophen-2-ylbutylamino)butanoate
CID 64668989
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
5-methyl-N-(1-thiophen-2-ylbutyl)hexan-2-amine
CID 63456390
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883
3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
3-methyl-1-phenyl-N-(1-thiophen-2-ylbutyl)butan-1-amine
CID 63454459
N-(1-thiophen-2-ylbutyl)nonan-2-amine
CID 63456215
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
1-phenyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81399284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid (CID 103244536) is 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid is CCCC(NC(C(=O)O)C(C)C)c1cccs1.
What is the InChIKey of 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid?
The InChIKey is ASDYHSXAQQMFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-6-10(11-7-5-8-17-11)14-12(9(2)3)13(15)16/h5,7-10,12,14H,4,6H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid?
3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid has a molecular weight of 255.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid is sourced from PubChem (CID 103244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).