4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid

C11H16N2O3S — CID 61197339

IUPAC4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-13(8-9-4-3-7-17-9)11(16)12-6-2-5-10(14)15/h3-4,7H,2,5-6,8H2,1H3,(H,12,16)(H,14,15)
InChIKeyWTTPEHBBAYABSP-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.75
Rot. Bonds6

About 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid

4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 61197339) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID61197339
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-13(8-9-4-3-7-17-9)11(16)12-6-2-5-10(14)15/h3-4,7H,2,5-6,8H2,1H3,(H,12,16)(H,14,15)
InChIKeyWTTPEHBBAYABSP-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473843
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-[[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 122021768
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 64699675
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 61197339) is 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid is CN(Cc1cccs1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is WTTPEHBBAYABSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-13(8-9-4-3-7-17-9)11(16)12-6-2-5-10(14)15/h3-4,7H,2,5-6,8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61197339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).