2-methyl-4-(thiophen-2-ylamino)butanoic acid

C9H13NO2S — CID 115220490

IUPAC2-methyl-4-(thiophen-2-ylamino)butanoic acid
SMILESCC(CCNc1cccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-7(9(11)12)4-5-10-8-3-2-6-13-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12)
InChIKeyZUBRBMUOYYYAAC-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.27
Rot. Bonds5

About 2-methyl-4-(thiophen-2-ylamino)butanoic acid

2-methyl-4-(thiophen-2-ylamino)butanoic acid (PubChem CID 115220490) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-4-(thiophen-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(thiophen-2-ylamino)butanoic acid
PubChem CID115220490
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-methyl-4-(thiophen-2-ylamino)butanoic acid
SMILESCC(CCNc1cccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-7(9(11)12)4-5-10-8-3-2-6-13-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12)
InChIKeyZUBRBMUOYYYAAC-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiophen-2-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(thiophen-2-ylamino)butanoic acid (CID 115220490) is 2-methyl-4-(thiophen-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(thiophen-2-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(thiophen-2-ylamino)butanoic acid is CC(CCNc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-4-(thiophen-2-ylamino)butanoic acid?
The InChIKey is ZUBRBMUOYYYAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(9(11)12)4-5-10-8-3-2-6-13-8/h2-3,6-7,10H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(thiophen-2-ylamino)butanoic acid?
2-methyl-4-(thiophen-2-ylamino)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiophen-2-ylamino)butanoic acid is sourced from PubChem (CID 115220490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).